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PHARMEK-ZINC01854284

 MMsINC code: MMs02623205
Type: Neutral
Formula: C19H22ClN3O2
SMILES:   Clc1cc(NC(=O)\C=C\c2occc2)ccc1N1CCN(CC1)CC
InChI:   InChI=1/C19H22ClN3O2/c1-2-22-9-11-23(12-10-22)18-7-5-15(14-17(18)20)21-19(24)8-6-16-4-3-13-25-16/h3-8,13-14H,2,9-12H2,1H3,(H,21,24)/b8-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.857 g/mol  logS: -4.6479  SlogP: 3.7268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292149  Sterimol/B1: 2.04285  Sterimol/B2: 3.71922  Sterimol/B3: 4.1245
  Sterimol/B4: 5.25353  Sterimol/L: 22.1106 
 
 Surface and Volume Properties
  Accessible surface: 638.285  Positive charged surface: 388.967  Negative charged surface: 249.319  Volume: 345
  Hydrophobic surface: 551.109  Hydrophilic surface: 87.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02623206
PHARMEK-ZINC01854284