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PUBCHEM-ZINC04891772

 MMsINC code: MMs03182013
Type: Ionized
Formula: C17H25N2O+
SMILES:   O(C)C1CCCCC1[NH2+]CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H24N2O/c1-20-17-9-5-4-8-16(17)18-11-10-13-12-19-15-7-3-2-6-14(13)15/h2-3,6-7,12,16-19H,4-5,8-11H2,1H3/p+1/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.4 g/mol  logS: -2.55092  SlogP: 2.23137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109351  Sterimol/B1: 2.38424  Sterimol/B2: 3.95736  Sterimol/B3: 4.59446
  Sterimol/B4: 6.73289  Sterimol/L: 15.6696 
 
 Surface and Volume Properties
  Accessible surface: 550.111  Positive charged surface: 419.781  Negative charged surface: 126.029  Volume: 293.75
  Hydrophobic surface: 485.161  Hydrophilic surface: 64.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03182012
PUBCHEM-ZINC04891772