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CHEMBRIDGE-ZINC02903610

 MMsINC code: MMs00739800
Type: Ionized
Formula: C16H22NO2+
SMILES:   O(CCCC[NH2+]CCO)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H21NO2/c18-11-10-17-9-3-4-12-19-16-8-7-14-5-1-2-6-15(14)13-16/h1-2,5-8,13,17-18H,3-4,9-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.357 g/mol  logS: -3.25669  SlogP: 1.5545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144419  Sterimol/B1: 2.78324  Sterimol/B2: 2.82654  Sterimol/B3: 3.89437
  Sterimol/B4: 4.3795  Sterimol/L: 19.6144 
 
 Surface and Volume Properties
  Accessible surface: 558.947  Positive charged surface: 405.169  Negative charged surface: 144.043  Volume: 277.25
  Hydrophobic surface: 476.346  Hydrophilic surface: 82.601
 
 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:


MMs00739799
CHEMBRIDGE-ZINC02903610