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PUBCHEM-ZINC01447602

 MMsINC code: MMs02806577
Type: Neutral
Formula: C22H21ClN4O2
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3NCC(OC)OC)-c2ccccc2)cc1
InChI:   InChI=1/C22H21ClN4O2/c1-28-19(29-2)12-24-21-20-18(15-6-4-3-5-7-15)13-27(22(20)26-14-25-21)17-10-8-16(23)9-11-17/h3-11,13-14,19H,12H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.889 g/mol  logS: -6.96697  SlogP: 4.7717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645945  Sterimol/B1: 2.44484  Sterimol/B2: 5.40403  Sterimol/B3: 5.53158
  Sterimol/B4: 6.30362  Sterimol/L: 18.4461 
 
 Surface and Volume Properties
  Accessible surface: 658.073  Positive charged surface: 421.938  Negative charged surface: 231.412  Volume: 384.25
  Hydrophobic surface: 578.315  Hydrophilic surface: 79.758
 
 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.