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CHEMDIV-ZINC07004137

 MMsINC code: MMs01070304
Type: Neutral
Formula: C24H21ClN4O
SMILES:   Clc1ccc(NC(=O)c2c3c(nc(c2)C2CC2)n(nc3C)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C24H21ClN4O/c1-14-3-11-19(12-4-14)29-23-22(15(2)28-29)20(13-21(27-23)16-5-6-16)24(30)26-18-9-7-17(25)8-10-18/h3-4,7-13,16H,5-6H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.912 g/mol  logS: -7.47087  SlogP: 5.82044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416724  Sterimol/B1: 3.39907  Sterimol/B2: 3.52868  Sterimol/B3: 4.58848
  Sterimol/B4: 7.74648  Sterimol/L: 20.7536 
 
 Surface and Volume Properties
  Accessible surface: 709.874  Positive charged surface: 383.167  Negative charged surface: 320.758  Volume: 395.125
  Hydrophobic surface: 628.456  Hydrophilic surface: 81.418
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.