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CHEMDIV-ZINC07003425

 MMsINC code: MMs01070107
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1cc(OC)c(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2ccccc2)cc1C
InChI:   InChI=1/C23H21ClN4O2/c1-13-10-19(20(30-4)12-18(13)24)26-23(29)17-11-14(2)25-22-21(17)15(3)27-28(22)16-8-6-5-7-9-16/h5-12H,1-4H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=139.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -6.9063  SlogP: 5.26006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925565  Sterimol/B1: 2.43289  Sterimol/B2: 2.49777  Sterimol/B3: 6.46113
  Sterimol/B4: 8.10856  Sterimol/L: 19.8574 
 
 Surface and Volume Properties
  Accessible surface: 700.623  Positive charged surface: 416.114  Negative charged surface: 279.923  Volume: 391.5
  Hydrophobic surface: 660.1  Hydrophilic surface: 40.523
 
 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.