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PUBCHEM-ZINC05934781

 MMsINC code: MMs03452404
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2194 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: 0.164996  Sterimol/B1: 2.73702  Sterimol/B2: 4.54117  Sterimol/B3: 4.68367
  Sterimol/B4: 6.44068  Sterimol/L: 12.3972 
 
 Surface and Volume Properties
  Accessible surface: 489.148  Positive charged surface: 310.017  Negative charged surface: 179.131  Volume: 280.25
  Hydrophobic surface: 439.336  Hydrophilic surface: 49.812
 
 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:


MMs03452403
PUBCHEM-ZINC05934781