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CHEMBRIDGE-ZINC02903108

 MMsINC code: MMs00739637
Type: Ionized
Formula: C17H24NO2+
SMILES:   O(CCCCC[NH2+]CCO)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H23NO2/c19-12-11-18-10-4-1-5-13-20-17-9-8-15-6-2-3-7-16(15)14-17/h2-3,6-9,14,18-19H,1,4-5,10-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.384 g/mol  logS: -3.45846  SlogP: 1.9446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119121  Sterimol/B1: 2.76412  Sterimol/B2: 2.81084  Sterimol/B3: 4.12736
  Sterimol/B4: 4.2522  Sterimol/L: 21.0276 
 
 Surface and Volume Properties
  Accessible surface: 594.332  Positive charged surface: 430.756  Negative charged surface: 152.504  Volume: 294.75
  Hydrophobic surface: 512.306  Hydrophilic surface: 82.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00739636
CHEMBRIDGE-ZINC02903108