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PUBCHEM-ZINC06167839

 MMsINC code: MMs03576490
Type: Neutral
Formula: C25H23ClN3O+
SMILES:   Clc1ccc(cc1)C[n+]1c2c([nH]c1C1CC(=O)N(C1)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C25H22ClN3O/c1-17-6-12-21(13-7-17)28-16-19(14-24(28)30)25-27-22-4-2-3-5-23(22)29(25)15-18-8-10-20(26)11-9-18/h2-13,19H,14-16H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.932 g/mol  logS: -6.31292  SlogP: 5.25242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559281  Sterimol/B1: 3.58718  Sterimol/B2: 3.65165  Sterimol/B3: 5.95056
  Sterimol/B4: 7.39367  Sterimol/L: 17.6068 
 
 Surface and Volume Properties
  Accessible surface: 673.882  Positive charged surface: 364.285  Negative charged surface: 309.598  Volume: 400.125
  Hydrophobic surface: 594.27  Hydrophilic surface: 79.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules: no related molecules available.