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PUBCHEM-ZINC05846103

 MMsINC code: MMs03413670
Type: Ionized
Formula: C14H23N2O+
SMILES:   OCC([NH2+]Cc1cc2CCCNc2cc1)CC
InChI:   InChI=1/C14H22N2O/c1-2-13(10-17)16-9-11-5-6-14-12(8-11)4-3-7-15-14/h5-6,8,13,15-17H,2-4,7,9-10H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.351 g/mol  logS: -1.60953  SlogP: 1.14537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673649  Sterimol/B1: 2.52858  Sterimol/B2: 2.8371  Sterimol/B3: 4.2082
  Sterimol/B4: 6.3548  Sterimol/L: 14.3622 
 
 Surface and Volume Properties
  Accessible surface: 497.718  Positive charged surface: 401.113  Negative charged surface: 96.6043  Volume: 256.875
  Hydrophobic surface: 388.916  Hydrophilic surface: 108.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03413669
PUBCHEM-ZINC05846103