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CHEMBRIDGE-ZINC00293640

 MMsINC code: MMs00602661
Type: Ionized
Formula: C14H22NO+
SMILES:   O(C)c1ccccc1C[NH+]1CCCCCC1
InChI:   InChI=1/C14H21NO/c1-16-14-9-5-4-8-13(14)12-15-10-6-2-3-7-11-15/h4-5,8-9H,2-3,6-7,10-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -2.23824  SlogP: 1.9205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171805  Sterimol/B1: 2.43586  Sterimol/B2: 3.44075  Sterimol/B3: 4.31636
  Sterimol/B4: 7.41363  Sterimol/L: 12.2265 
 
 Surface and Volume Properties
  Accessible surface: 466.227  Positive charged surface: 370.845  Negative charged surface: 95.3822  Volume: 245.625
  Hydrophobic surface: 451.703  Hydrophilic surface: 14.524
 
 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:


MMs00602660
CHEMBRIDGE-ZINC00293640