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NCID-ZINC05431897

 MMsINC code: MMs02461167
Type: Ionized
Formula: C16H24NO2+
SMILES:   O1C(OCC1C1[NH2+]CCCC1)(CC)c1ccccc1
InChI:   InChI=1/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/p+1/t14-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.373 g/mol  logS: -2.8742  SlogP: 2.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182521  Sterimol/B1: 1.969  Sterimol/B2: 2.47589  Sterimol/B3: 6.40735
  Sterimol/B4: 6.59615  Sterimol/L: 13.9677 
 
 Surface and Volume Properties
  Accessible surface: 503.661  Positive charged surface: 384.46  Negative charged surface: 119.201  Volume: 276.75
  Hydrophobic surface: 458.306  Hydrophilic surface: 45.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02461166
NCID-ZINC05431897