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CHEMBRIDGE-ZINC01108541

 MMsINC code: MMs00660943
Type: Neutral
Formula: C25H21N3O3
SMILES:   O(C)c1cc(ccc1)-c1nn(cc1C(=O)Nc1ccc(cc1)C(=O)C)-c1ccccc1
InChI:   InChI=1/C25H21N3O3/c1-17(29)18-11-13-20(14-12-18)26-25(30)23-16-28(21-8-4-3-5-9-21)27-24(23)19-7-6-10-22(15-19)31-2/h3-16H,1-2H3,(H,26,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.312 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: 0.021736  Sterimol/B1: 2.54849  Sterimol/B2: 3.71406  Sterimol/B3: 6.90551
  Sterimol/B4: 8.85997  Sterimol/L: 19.0973 
 
 Surface and Volume Properties
  Accessible surface: 711.293  Positive charged surface: 408.993  Negative charged surface: 302.3  Volume: 397.75
  Hydrophobic surface: 608.204  Hydrophilic surface: 103.089
 
 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.