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COMGENEX-ZINC06663497

 MMsINC code: MMs01176638
Type: Tautomer
Formula: C25H25N3O3
SMILES:   O1C(CC(=O)C=C1C(=O)N(Cc1nccn1C)c1cc(ccc1)-c1ccccc1)(C)C
InChI:   InChI=1/C25H25N3O3/c1-25(2)16-21(29)15-22(31-25)24(30)28(17-23-26-12-13-27(23)3)20-11-7-10-19(14-20)18-8-5-4-6-9-18/h4-15H,16-17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=314.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.61407  SlogP: 4.8978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0813686  Sterimol/B1: 2.08179  Sterimol/B2: 3.47602  Sterimol/B3: 3.93004
  Sterimol/B4: 10.7555  Sterimol/L: 15.9749 
 
 Surface and Volume Properties
  Accessible surface: 645.362  Positive charged surface: 385.016  Negative charged surface: 249.275  Volume: 397
  Hydrophobic surface: 515.949  Hydrophilic surface: 129.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01176637
COMGENEX-ZINC06663497