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ENAMINE-ZINC03282191

 MMsINC code: MMs01348568
Type: Neutral
Formula: C26H23N3O2
SMILES:   O=C(NCc1ccccc1)C(=Cc1c2c([nH]c1)cccc2)C(=O)NCc1ccccc1
InChI:   InChI=1/C26H23N3O2/c30-25(28-16-19-9-3-1-4-10-19)23(26(31)29-17-20-11-5-2-6-12-20)15-21-18-27-24-14-8-7-13-22(21)24/h1-15,18,27H,16-17H2,(H,28,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.04469  SlogP: 4.7169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847996  Sterimol/B1: 3.16008  Sterimol/B2: 4.06904  Sterimol/B3: 4.96758
  Sterimol/B4: 7.73094  Sterimol/L: 18.464 
 
 Surface and Volume Properties
  Accessible surface: 718.626  Positive charged surface: 390.286  Negative charged surface: 322.844  Volume: 405.5
  Hydrophobic surface: 606.947  Hydrophilic surface: 111.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.