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PUBCHEM-ZINC07059097

 MMsINC code: MMs03910742
Type: Neutral
Formula: C30H34N6O4
SMILES:   O1CCN(CC1)CCN(C(C(=O)NCc1ccccc1)c1ccc(OC)cc1)C(=O)Cn1nnc2c1c
ccc2
InChI:   InChI=1/C30H34N6O4/c1-39-25-13-11-24(12-14-25)29(30(38)31-21-23-7-3-2-4-8-23)35(16-15-34-17-19-40-20-18-34)28(37)22-36-27-10-6-5-9-26(27)32-33-36/h2-14,29H,15-22H2,1H3,(H,31,38)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.64 g/mol  logS: -5.06537  SlogP: 3.2867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311949  Sterimol/B1: 2.26732  Sterimol/B2: 2.82185  Sterimol/B3: 10.6291
  Sterimol/B4: 11.061  Sterimol/L: 19.2878 
 
 Surface and Volume Properties
  Accessible surface: 874.583  Positive charged surface: 586.865  Negative charged surface: 287.718  Volume: 517.625
  Hydrophobic surface: 759.852  Hydrophilic surface: 114.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03910743
PUBCHEM-ZINC07059097