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PUBCHEM-ZINC02016896

 MMsINC code: MMs02852780
Type: Ionized
Formula: C17H18ClN2+
SMILES:   Clc1cc2C3[NH+](CCc4c3cccc4)CCNc2cc1
InChI:   InChI=1/C17H17ClN2/c18-13-5-6-16-15(11-13)17-14-4-2-1-3-12(14)7-9-20(17)10-8-19-16/h1-6,11,17,19H,7-10H2/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.798 g/mol  logS: -3.8633  SlogP: 2.39137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164946  Sterimol/B1: 2.7374  Sterimol/B2: 4.54007  Sterimol/B3: 4.68395
  Sterimol/B4: 6.44162  Sterimol/L: 12.3966 
 
 Surface and Volume Properties
  Accessible surface: 488.936  Positive charged surface: 310.881  Negative charged surface: 178.054  Volume: 280
  Hydrophobic surface: 438.207  Hydrophilic surface: 50.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02852779
PUBCHEM-ZINC02016896