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COMGENEX-ZINC04382065

 MMsINC code: MMs01135697
Type: Neutral
Formula: C23H20ClN3O
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NCc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H20ClN3O/c24-19-11-12-22-25-15-21(27(22)16-19)20(18-9-5-2-6-10-18)13-23(28)26-14-17-7-3-1-4-8-17/h1-12,15-16,20H,13-14H2,(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.886 g/mol  logS: -5.09935  SlogP: 5.1608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10015  Sterimol/B1: 3.19486  Sterimol/B2: 3.61605  Sterimol/B3: 5.44245
  Sterimol/B4: 7.85796  Sterimol/L: 18.3754 
 
 Surface and Volume Properties
  Accessible surface: 667.796  Positive charged surface: 356.113  Negative charged surface: 311.683  Volume: 371.75
  Hydrophobic surface: 608.789  Hydrophilic surface: 59.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.