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COMGENEX-ZINC04630118

 MMsINC code: MMs01152412
Type: Neutral
Formula: C23H19ClN4O2
SMILES:   Clc1cc(-n2nc(cc2C(=O)NCc2ccncc2)-c2cc(OC)ccc2)ccc1
InChI:   InChI=1/C23H19ClN4O2/c1-30-20-7-2-4-17(12-20)21-14-22(23(29)26-15-16-8-10-25-11-9-16)28(27-21)19-6-3-5-18(24)13-19/h2-14H,15H2,1H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8559 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: 0.0459352  Sterimol/B1: 3.75674  Sterimol/B2: 3.83226  Sterimol/B3: 4.39281
  Sterimol/B4: 9.86169  Sterimol/L: 17.6831 
 
 Surface and Volume Properties
  Accessible surface: 711.797  Positive charged surface: 421.061  Negative charged surface: 290.735  Volume: 388.75
  Hydrophobic surface: 632  Hydrophilic surface: 79.797
 
 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.