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CHEMDIV-ZINC02714407

 MMsINC code: MMs00885356
Type: Neutral
Formula: C22H21ClN4O
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3NCCCOC)-c2ccccc2)cc1
InChI:   InChI=1/C22H21ClN4O/c1-28-13-5-12-24-21-20-19(16-6-3-2-4-7-16)14-27(22(20)26-15-25-21)18-10-8-17(23)9-11-18/h2-4,6-11,14-15H,5,12-13H2,1H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.89 g/mol  logS: -7.14537  SlogP: 5.1893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366968  Sterimol/B1: 3.18698  Sterimol/B2: 3.19693  Sterimol/B3: 4.46932
  Sterimol/B4: 7.69252  Sterimol/L: 20.8921 
 
 Surface and Volume Properties
  Accessible surface: 675.146  Positive charged surface: 433.554  Negative charged surface: 235.901  Volume: 377.25
  Hydrophobic surface: 594.686  Hydrophilic surface: 80.46
 
 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.