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NCID-ZINC01559066

 MMsINC code: MMs02221915
Type: Neutral
Formula: C15H22ClN
SMILES:   Clc1ccccc1CC1NC1CCCCCC
InChI:   InChI=1/C15H22ClN/c1-2-3-4-5-10-14-15(17-14)11-12-8-6-7-9-13(12)16/h6-9,14-15,17H,2-5,10-11H2,1H3/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.801 g/mol  logS: -4.65984  SlogP: 4.19327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0423001  Sterimol/B1: 3.21783  Sterimol/B2: 3.57713  Sterimol/B3: 3.93675
  Sterimol/B4: 4.60507  Sterimol/L: 18.122 
 
 Surface and Volume Properties
  Accessible surface: 528.869  Positive charged surface: 337.472  Negative charged surface: 191.397  Volume: 273.125
  Hydrophobic surface: 478.999  Hydrophilic surface: 49.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02221916
NCID-ZINC01559066