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CHEMDIV-ZINC01447628

 MMsINC code: MMs00865915
Type: Neutral
Formula: C22H21ClN4O
SMILES:   Clc1cc(-n2cc(c3c2ncnc3NC(COC)C)-c2ccccc2)ccc1
InChI:   InChI=1/C22H21ClN4O/c1-15(13-28-2)26-21-20-19(16-7-4-3-5-8-16)12-27(22(20)25-14-24-21)18-10-6-9-17(23)11-18/h3-12,14-15H,13H2,1-2H3,(H,24,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.89 g/mol  logS: -7.27081  SlogP: 5.1877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627372  Sterimol/B1: 2.10602  Sterimol/B2: 3.10009  Sterimol/B3: 5.34117
  Sterimol/B4: 8.73539  Sterimol/L: 17.5042 
 
 Surface and Volume Properties
  Accessible surface: 645.788  Positive charged surface: 403.567  Negative charged surface: 237.072  Volume: 377.125
  Hydrophobic surface: 565.59  Hydrophilic surface: 80.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.