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PUBCHEM-ZINC00279852

 MMsINC code: MMs02649830
Type: Neutral
Formula: C14H23ClN2
SMILES:   Clc1cc(ccc1)CN(CCN(CC)CC)C
InChI:   InChI=1/C14H23ClN2/c1-4-17(5-2)10-9-16(3)12-13-7-6-8-14(15)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.805 g/mol  logS: -2.54293  SlogP: 3.38  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769808  Sterimol/B1: 2.13772  Sterimol/B2: 3.09998  Sterimol/B3: 3.83392
  Sterimol/B4: 6.29772  Sterimol/L: 15.2223 
 
 Surface and Volume Properties
  Accessible surface: 526.507  Positive charged surface: 352.587  Negative charged surface: 173.919  Volume: 273
  Hydrophobic surface: 474.356  Hydrophilic surface: 52.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02649831
PUBCHEM-ZINC00279852