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ENAMINE-ZINC02637282

 MMsINC code: MMs01266500
Type: Neutral
Formula: C25H21N3O4
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(=O)C)C(=O)NC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H21N3O4/c1-17(29)18-12-14-21(15-13-18)26-22(30)16-28-23(31)25(27-24(28)32,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,26,30)(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.46 g/mol  logS: -5.87899  SlogP: 3.6348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807593  Sterimol/B1: 3.62096  Sterimol/B2: 5.16433  Sterimol/B3: 5.22443
  Sterimol/B4: 5.97533  Sterimol/L: 19.7813 
 
 Surface and Volume Properties
  Accessible surface: 690.755  Positive charged surface: 374.992  Negative charged surface: 315.762  Volume: 402.125
  Hydrophobic surface: 540.344  Hydrophilic surface: 150.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.