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COMGENEX-ZINC04381631

 MMsINC code: MMs01135570
Type: Neutral
Formula: C20H22ClN3O2
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NCCC)c1ccccc1OC
InChI:   InChI=1/C20H22ClN3O2/c1-3-10-22-20(25)11-16(15-6-4-5-7-18(15)26-2)17-12-23-19-9-8-14(21)13-24(17)19/h4-9,12-13,16H,3,10-11H2,1-2H3,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.868 g/mol  logS: -3.91081  SlogP: 4.1128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20337  Sterimol/B1: 3.94093  Sterimol/B2: 4.94554  Sterimol/B3: 4.94683
  Sterimol/B4: 8.24163  Sterimol/L: 16.2408 
 
 Surface and Volume Properties
  Accessible surface: 652.32  Positive charged surface: 417.282  Negative charged surface: 235.038  Volume: 354.75
  Hydrophobic surface: 574.082  Hydrophilic surface: 78.238
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.