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CHEMDIV-ZINC00207123

 MMsINC code: MMs00839781
Type: Ionized
Formula: C14H22NO+
SMILES:   O1CCc2c(cccc2)C1C[NH+](CC)CC
InChI:   InChI=1/C14H21NO/c1-3-15(4-2)11-14-13-8-6-5-7-12(13)9-10-16-14/h5-8,14H,3-4,9-11H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -2.21287  SlogP: 1.32057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133802  Sterimol/B1: 2.45236  Sterimol/B2: 3.50482  Sterimol/B3: 4.82583
  Sterimol/B4: 5.80377  Sterimol/L: 13.1229 
 
 Surface and Volume Properties
  Accessible surface: 468.167  Positive charged surface: 350.399  Negative charged surface: 117.768  Volume: 247.625
  Hydrophobic surface: 412.339  Hydrophilic surface: 55.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00839780
CHEMDIV-ZINC00207123