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PUBCHEM-ZINC05593460

 MMsINC code: MMs03317308
Type: Ionized
Formula: C14H23N2O+
SMILES:   OC(CNc1ccccc1)C[NH+]1CCCCC1
InChI:   InChI=1/C14H22N2O/c17-14(12-16-9-5-2-6-10-16)11-15-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.351 g/mol  logS: -1.60645  SlogP: 0.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473398  Sterimol/B1: 3.14211  Sterimol/B2: 3.54695  Sterimol/B3: 3.7396
  Sterimol/B4: 4.04464  Sterimol/L: 16.4845 
 
 Surface and Volume Properties
  Accessible surface: 502.516  Positive charged surface: 379.976  Negative charged surface: 122.54  Volume: 256.625
  Hydrophobic surface: 441.069  Hydrophilic surface: 61.447
 
 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:


MMs03317307
PUBCHEM-ZINC05593460