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COMGENEX-ZINC04795600

MMsINC code: MMs01161535

Type: Neutral
Formula: C25H23N3O2
SMILES:   O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)Nc1ccc(cc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C25H23N3O2/c1-17-7-11-20(12-8-17)26-25(29)24-16-23(19-9-13-22(30-3)14-10-19)27-28(24)21-6-4-5-18(2)15-21/h4-16H,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -7.0551  SlogP: 5.41704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406993  Sterimol/B1: 2.59886  Sterimol/B2: 3.6851  Sterimol/B3: 4.07903
  Sterimol/B4: 11.4603  Sterimol/L: 19.6176 
 
 Surface and Volume Properties
  Accessible surface: 713.654  Positive charged surface: 435.749  Negative charged surface: 277.905  Volume: 396.5
  Hydrophobic surface: 658.927  Hydrophilic surface: 54.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.