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PUBCHEM-ZINC00279545

 MMsINC code: MMs02649686
Type: Neutral
Formula: C14H23ClN2
SMILES:   Clc1ccc(cc1)CN(CCN(CC)CC)C
InChI:   InChI=1/C14H23ClN2/c1-4-17(5-2)11-10-16(3)12-13-6-8-14(15)9-7-13/h6-9H,4-5,10-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2844 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: 0.0752186  Sterimol/B1: 2.1612  Sterimol/B2: 3.19887  Sterimol/B3: 3.7498
  Sterimol/B4: 6.31341  Sterimol/L: 16.2643 
 
 Surface and Volume Properties
  Accessible surface: 528.54  Positive charged surface: 354.183  Negative charged surface: 174.357  Volume: 270.875
  Hydrophobic surface: 476.389  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


MMs02649687
PUBCHEM-ZINC00279545