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CHEMDIV-ZINC04733457

 MMsINC code: MMs00945778
Type: Neutral
Formula: C30H33N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)N1CCC(CC1)Cc1ccccc1)c1ccc
nc1
InChI:   InChI=1/C30H33N3O4/c1-32-28(22-10-7-13-31-19-22)27(23-17-25(36-2)26(37-3)18-24(23)29(32)34)30(35)33-14-11-21(12-15-33)16-20-8-5-4-6-9-20/h4-10,13,17-19,21,27-28H,11-12,14-16H2,1-3H3/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.611 g/mol  logS: -4.93208  SlogP: 4.58607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171191  Sterimol/B1: 2.19593  Sterimol/B2: 5.6642  Sterimol/B3: 6.18066
  Sterimol/B4: 9.44466  Sterimol/L: 19.7959 
 
 Surface and Volume Properties
  Accessible surface: 786.397  Positive charged surface: 577.311  Negative charged surface: 209.086  Volume: 490
  Hydrophobic surface: 706.278  Hydrophilic surface: 80.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.