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COMGENEX-ZINC06834761

 MMsINC code: MMs01213756
Type: Neutral
Formula: C25H26N2O2
SMILES:   o1cccc1CNC(=O)CC(c1ccc(cc1)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C25H26N2O2/c1-3-18-6-4-8-21-23(16-27-25(18)21)22(19-11-9-17(2)10-12-19)14-24(28)26-15-20-7-5-13-29-20/h4-13,16,22,27H,3,14-15H2,1-2H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -6.07584  SlogP: 5.73649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108217  Sterimol/B1: 2.57445  Sterimol/B2: 4.71116  Sterimol/B3: 5.88988
  Sterimol/B4: 8.36549  Sterimol/L: 18.6474 
 
 Surface and Volume Properties
  Accessible surface: 701.525  Positive charged surface: 422.589  Negative charged surface: 274.909  Volume: 394.375
  Hydrophobic surface: 594.973  Hydrophilic surface: 106.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.