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CHEMBRIDGE-ZINC04777226

 MMsINC code: MMs00786533
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C(Nc1cc(ccc1)C(=O)NCCc1c2cc(ccc2[nH]c1)C)c1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-17-10-11-23-22(14-17)20(16-27-23)12-13-26-24(29)19-8-5-9-21(15-19)28-25(30)18-6-3-2-4-7-18/h2-11,14-16,27H,12-13H2,1H3,(H,26,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -6.09419  SlogP: 4.70109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070933  Sterimol/B1: 2.11432  Sterimol/B2: 2.83082  Sterimol/B3: 7.53783
  Sterimol/B4: 7.76245  Sterimol/L: 21.1078 
 
 Surface and Volume Properties
  Accessible surface: 718.119  Positive charged surface: 416.686  Negative charged surface: 297.135  Volume: 394.5
  Hydrophobic surface: 592.119  Hydrophilic surface: 126
 
 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.