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PUBCHEM-ZINC04551305

 MMsINC code: MMs03132908
Type: Neutral
Formula: C13H18ClN
SMILES:   Clc1ccc(cc1)CN(CC(C)=C)CC
InChI:   InChI=1/C13H18ClN/c1-4-15(9-11(2)3)10-12-5-7-13(14)8-6-12/h5-8H,2,4,9-10H2,1,3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.747 g/mol  logS: -2.83101  SlogP: 4.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192721  Sterimol/B1: 2.40548  Sterimol/B2: 2.50159  Sterimol/B3: 4.57199
  Sterimol/B4: 6.83836  Sterimol/L: 13.0939 
 
 Surface and Volume Properties
  Accessible surface: 459.977  Positive charged surface: 259.194  Negative charged surface: 200.783  Volume: 237.875
  Hydrophobic surface: 398.618  Hydrophilic surface: 61.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03132909
PUBCHEM-ZINC04551305