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CHEMBRIDGE-ZINC04826338

 MMsINC code: MMs00794085
Type: Neutral
Formula: C24H21N3O2
SMILES:   o1c(nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1)-c1cc(ccc1)C
InChI:   InChI=1/C24H21N3O2/c1-17-6-5-9-20(16-17)24-27-26-23(29-24)19-11-13-21(14-12-19)25-22(28)15-10-18-7-3-2-4-8-18/h2-9,11-14,16H,10,15H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=96.5787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -8.42487  SlogP: 5.28329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011791  Sterimol/B1: 2.45811  Sterimol/B2: 3.09919  Sterimol/B3: 3.4367
  Sterimol/B4: 5.73944  Sterimol/L: 24.8013 
 
 Surface and Volume Properties
  Accessible surface: 710.522  Positive charged surface: 401.695  Negative charged surface: 308.827  Volume: 379.625
  Hydrophobic surface: 604.988  Hydrophilic surface: 105.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.