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CHEMDIV-ZINC07004063

 MMsINC code: MMs01070277
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1cc(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2ccc(cc2)C)c(OC)cc1
InChI:   InChI=1/C23H21ClN4O2/c1-13-5-8-17(9-6-13)28-22-21(15(3)27-28)18(11-14(2)25-22)23(29)26-19-12-16(24)7-10-20(19)30-4/h5-12H,1-4H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -7.21975  SlogP: 5.26006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07069  Sterimol/B1: 4.16412  Sterimol/B2: 4.89464  Sterimol/B3: 5.4476
  Sterimol/B4: 6.01704  Sterimol/L: 19.5512 
 
 Surface and Volume Properties
  Accessible surface: 709.081  Positive charged surface: 417.076  Negative charged surface: 286.325  Volume: 391.875
  Hydrophobic surface: 668.244  Hydrophilic surface: 40.837
 
 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.