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CHEMDIV-ZINC06743942

 MMsINC code: MMs01008562
Type: Neutral
Formula: C20H19ClN4O2
SMILES:   Clc1ccc(cc1)-c1nc(on1)CN(CC=C)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C20H19ClN4O2/c1-3-12-25(20(26)22-17-10-4-14(2)5-11-17)13-18-23-19(24-27-18)15-6-8-16(21)9-7-15/h3-11H,1,12-13H2,2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.851 g/mol  logS: -6.59339  SlogP: 5.18492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047948  Sterimol/B1: 2.70506  Sterimol/B2: 3.46443  Sterimol/B3: 4.44461
  Sterimol/B4: 9.52136  Sterimol/L: 20.0108 
 
 Surface and Volume Properties
  Accessible surface: 679.957  Positive charged surface: 349.298  Negative charged surface: 330.659  Volume: 357.75
  Hydrophobic surface: 545.627  Hydrophilic surface: 134.33
 
 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.