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CHEMBRIDGE-ZINC01178233

 MMsINC code: MMs00681171
Type: Neutral
Formula: C25H21N3O3
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(cc1)C(=O)C)-c1ccccc1
InChI:   InChI=1/C25H21N3O3/c1-17(29)18-8-12-20(13-9-18)26-25(30)23-16-28(21-6-4-3-5-7-21)27-24(23)19-10-14-22(31-2)15-11-19/h3-16H,1-2H3,(H,26,30)

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Potential Energy
Epot(MMFF94)=132.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -6.26661  SlogP: 5.0028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234494  Sterimol/B1: 2.55491  Sterimol/B2: 3.66495  Sterimol/B3: 4.12325
  Sterimol/B4: 10.4091  Sterimol/L: 19.2831 
 
 Surface and Volume Properties
  Accessible surface: 712.964  Positive charged surface: 411.124  Negative charged surface: 301.841  Volume: 395.625
  Hydrophobic surface: 610.099  Hydrophilic surface: 102.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.