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PUBCHEM-ZINC05763955

 MMsINC code: MMs03377348
Type: Ionized
Formula: C14H19ClN+
SMILES:   Clc1ccc(cc1)C1CC([NH2+]C1C)C1CC1
InChI:   InChI=1/C14H18ClN/c1-9-13(8-14(16-9)11-2-3-11)10-4-6-12(15)7-5-10/h4-7,9,11,13-14,16H,2-3,8H2,1H3/p+1/t9-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.766 g/mol  logS: -3.07784  SlogP: 2.5578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106966  Sterimol/B1: 2.11622  Sterimol/B2: 2.39738  Sterimol/B3: 4.68708
  Sterimol/B4: 5.70488  Sterimol/L: 14.9612 
 
 Surface and Volume Properties
  Accessible surface: 470.264  Positive charged surface: 292.11  Negative charged surface: 178.154  Volume: 246.25
  Hydrophobic surface: 388.628  Hydrophilic surface: 81.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03377347
PUBCHEM-ZINC05763955