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OAKWOOD-ZINC02582067

 MMsINC code: MMs02547097
Type: Tautomer
Formula: C8H13N2+
SMILES:   [nH+]1ccc(cc1N)CCC
InChI:   InChI=1/C8H12N2/c1-2-3-7-4-5-10-8(9)6-7/h4-6H,2-3H2,1H3,(H2,9,10)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.206 g/mol  logS: -1.63885  SlogP: 1.03537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622452  Sterimol/B1: 2.45575  Sterimol/B2: 3.10432  Sterimol/B3: 3.48849
  Sterimol/B4: 4.57955  Sterimol/L: 11.2209 
 
 Surface and Volume Properties
  Accessible surface: 352.449  Positive charged surface: 279.291  Negative charged surface: 73.1583  Volume: 151.875
  Hydrophobic surface: 209.491  Hydrophilic surface: 142.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02547096
OAKWOOD-ZINC02582067