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PUBCHEM-ZINC02839864

 MMsINC code: MMs02934928
Type: Ionized
Formula: C14H23N2O2+
SMILES:   O1CC[NH+](CC1)CCNCCOc1ccccc1
InChI:   InChI=1/C14H22N2O2/c1-2-4-14(5-3-1)18-11-7-15-6-8-16-9-12-17-13-10-16/h1-5,15H,6-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.35 g/mol  logS: -1.36718  SlogP: -0.4299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546748  Sterimol/B1: 3.38849  Sterimol/B2: 3.45118  Sterimol/B3: 4.07601
  Sterimol/B4: 4.84015  Sterimol/L: 17.5842 
 
 Surface and Volume Properties
  Accessible surface: 534.473  Positive charged surface: 427.256  Negative charged surface: 107.217  Volume: 268.25
  Hydrophobic surface: 474.13  Hydrophilic surface: 60.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02934927
PUBCHEM-ZINC02839864