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CHEMDIV-ZINC06737423

 MMsINC code: MMs01005654
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1cc(NC(=O)CCc2nc3cccnc3n2Cc2ccc(OC)cc2)ccc1
InChI:   InChI=1/C23H21ClN4O2/c1-30-19-9-7-16(8-10-19)15-28-21(27-20-6-3-13-25-23(20)28)11-12-22(29)26-18-5-2-4-17(24)14-18/h2-10,13-14H,11-12,15H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -5.97528  SlogP: 4.97927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512946  Sterimol/B1: 2.34777  Sterimol/B2: 2.87435  Sterimol/B3: 4.72192
  Sterimol/B4: 11.9263  Sterimol/L: 18.1674 
 
 Surface and Volume Properties
  Accessible surface: 710.622  Positive charged surface: 433.85  Negative charged surface: 276.771  Volume: 392.625
  Hydrophobic surface: 624.483  Hydrophilic surface: 86.139
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.