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MAYBRIDGE-ZINC01047085

 MMsINC code: MMs02156765
Type: Neutral
Formula: C21H19Cl2N3O2
SMILES:   Clc1cc(-n2nc(cc2NC(=O)C2CCC2)-c2ccc(OC)cc2)ccc1Cl
InChI:   InChI=1/C21H19Cl2N3O2/c1-28-16-8-5-13(6-9-16)19-12-20(24-21(27)14-3-2-4-14)26(25-19)15-7-10-17(22)18(23)11-15/h5-12,14H,2-4H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=125.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.308 g/mol  logS: -6.79036  SlogP: 5.5933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286163  Sterimol/B1: 3.00575  Sterimol/B2: 3.29244  Sterimol/B3: 5.38029
  Sterimol/B4: 8.67881  Sterimol/L: 17.5632 
 
 Surface and Volume Properties
  Accessible surface: 676.028  Positive charged surface: 228.901  Negative charged surface: 283.195  Volume: 372.75
  Hydrophobic surface: 627.981  Hydrophilic surface: 48.047
 
 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.