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PUBCHEM-ZINC04689750

 MMsINC code: MMs03157127
Type: Ionized
Formula: C14H22NO+
SMILES:   O(C)c1ccc(cc1)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C14H21NO/c1-12-7-9-15(10-8-12)11-13-3-5-14(16-2)6-4-13/h3-6,12H,7-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -2.55169  SlogP: 1.7764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917696  Sterimol/B1: 2.49122  Sterimol/B2: 3.41416  Sterimol/B3: 4.2555
  Sterimol/B4: 5.48926  Sterimol/L: 15.5919 
 
 Surface and Volume Properties
  Accessible surface: 477.052  Positive charged surface: 384.83  Negative charged surface: 92.222  Volume: 245
  Hydrophobic surface: 429.58  Hydrophilic surface: 47.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03157126
PUBCHEM-ZINC04689750