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CHEMSTAR-ZINC04502835

 MMsINC code: MMs01112683
Type: Neutral
Formula: C21H19N3O3
SMILES:   Oc1cc2c(cc1C(=O)N\N=C(\C)/c1cc(NC(=O)C)ccc1)cccc2
InChI:   InChI=1/C21H19N3O3/c1-13(15-8-5-9-18(10-15)22-14(2)25)23-24-21(27)19-11-16-6-3-4-7-17(16)12-20(19)26/h3-12,26H,1-2H3,(H,22,25)(H,24,27)/b23-13+

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Potential Energy
Epot(MMFF94)=130.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -5.56969  SlogP: 3.6578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00616932  Sterimol/B1: 2.40473  Sterimol/B2: 2.49662  Sterimol/B3: 2.80338
  Sterimol/B4: 8.25394  Sterimol/L: 18.5196 
 
 Surface and Volume Properties
  Accessible surface: 653.506  Positive charged surface: 362.559  Negative charged surface: 279.823  Volume: 344.75
  Hydrophobic surface: 506.748  Hydrophilic surface: 146.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.