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COMGENEX-ZINC04407426

 MMsINC code: MMs01136755
Type: Neutral
Formula: C25H24N2O4
SMILES:   o1c2CCN(Cc2cc1-c1cc(NC(=O)COc2ccccc2)ccc1)C(=O)C1CC1
InChI:   InChI=1/C25H24N2O4/c28-24(16-30-21-7-2-1-3-8-21)26-20-6-4-5-18(13-20)23-14-19-15-27(12-11-22(19)31-23)25(29)17-9-10-17/h1-8,13-14,17H,9-12,15-16H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.11131  SlogP: 4.52517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311566  Sterimol/B1: 3.05151  Sterimol/B2: 3.6655  Sterimol/B3: 4.14032
  Sterimol/B4: 9.48516  Sterimol/L: 22.2418 
 
 Surface and Volume Properties
  Accessible surface: 741.61  Positive charged surface: 467.569  Negative charged surface: 274.041  Volume: 403.125
  Hydrophobic surface: 609.392  Hydrophilic surface: 132.218
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.