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NCID-ZINC05105611

MMsINC code: MMs02441884

Type: Neutral
Formula: C36H46N2O6
SMILES:   O(CCOc1ccc(cc1)C(CC(C)(C)C)(C)C)c1ccc(cc1N/C(/O)=C\C(=O)c1cc
(N)ccc1)C(OCCCC)=O
InChI:   InChI=1/C36H46N2O6/c1-7-8-18-44-34(41)26-12-17-32(30(22-26)38-33(40)23-31(39)25-10-9-11-28(37)21-25)43-20-19-42-29-15-13-27(14-16-29)36(5,6)24-35(2,3)4/h9-17,21-23,38,40H,7-8,18-20,24,37H2,1-6H3/b33-23+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=275.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 602.772 g/mol  logS: -10.6388  SlogP: 8.0915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0455111  Sterimol/B1: 2.40404  Sterimol/B2: 3.58054  Sterimol/B3: 5.74874
  Sterimol/B4: 14.7365  Sterimol/L: 26.5996 
 
 Surface and Volume Properties
  Accessible surface: 1037.19  Positive charged surface: 694.658  Negative charged surface: 342.529  Volume: 603.875
  Hydrophobic surface: 763.435  Hydrophilic surface: 273.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02441885
NCID-ZINC05105611


MMs02441886
NCID-ZINC05105611


MMs02441887
NCID-ZINC05105611


MMs02441888
NCID-ZINC05105611