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CHEMDIV-ZINC04791032

 MMsINC code: MMs00956054
Type: Neutral
Formula: C22H17Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1n2c(nc1-c1ccc(OC)cc1)C=C(C=C2)C
InChI:   InChI=1/C22H17Cl2N3O2/c1-13-9-10-27-19(11-13)25-20(14-3-6-16(29-2)7-4-14)21(27)26-22(28)17-8-5-15(23)12-18(17)24/h3-12H,1-2H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=132.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.303 g/mol  logS: -7.14151  SlogP: 6.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564521  Sterimol/B1: 3.82627  Sterimol/B2: 4.28645  Sterimol/B3: 5.92502
  Sterimol/B4: 8.53873  Sterimol/L: 16.4402 
 
 Surface and Volume Properties
  Accessible surface: 671.931  Positive charged surface: 338.37  Negative charged surface: 333.561  Volume: 379.625
  Hydrophobic surface: 631.215  Hydrophilic surface: 40.716
 
 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.