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COMGENEX-ZINC04368369

 MMsINC code: MMs01132828
Type: Neutral
Formula: C23H19ClN4O2
SMILES:   Clc1ccc(-n2nc(cc2C(=O)NCc2cccnc2)-c2cc(OC)ccc2)cc1
InChI:   InChI=1/C23H19ClN4O2/c1-30-20-6-2-5-17(12-20)21-13-22(23(29)26-15-16-4-3-11-25-14-16)28(27-21)19-9-7-18(24)8-10-19/h2-14H,15H2,1H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=92.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.884 g/mol  logS: -5.52745  SlogP: 4.7927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412332  Sterimol/B1: 3.11707  Sterimol/B2: 4.13414  Sterimol/B3: 4.69256
  Sterimol/B4: 11.2563  Sterimol/L: 17.9395 
 
 Surface and Volume Properties
  Accessible surface: 714.35  Positive charged surface: 420.118  Negative charged surface: 294.232  Volume: 387.625
  Hydrophobic surface: 634.563  Hydrophilic surface: 79.787
 
 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.