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PUBCHEM-ZINC00280062

 MMsINC code: MMs02649893
Type: Neutral
Formula: C15H23ClN2
SMILES:   Clc1cc(ccc1)CNC1CCN(CC1)CCC
InChI:   InChI=1/C15H23ClN2/c1-2-8-18-9-6-15(7-10-18)17-12-13-4-3-5-14(16)11-13/h3-5,11,15,17H,2,6-10,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.816 g/mol  logS: -2.83892  SlogP: 3.5704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394206  Sterimol/B1: 3.17651  Sterimol/B2: 3.21868  Sterimol/B3: 4.29078
  Sterimol/B4: 4.80799  Sterimol/L: 17.1706 
 
 Surface and Volume Properties
  Accessible surface: 544.675  Positive charged surface: 362.436  Negative charged surface: 182.238  Volume: 280
  Hydrophobic surface: 502.393  Hydrophilic surface: 42.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02649894
PUBCHEM-ZINC00280062