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ENAMINE-ZINC02713312

 MMsINC code: MMs01286236
Type: Neutral
Formula: C11H15N2+
SMILES:   [nH+]1c2c([nH]c1CCCC)cccc2
InChI:   InChI=1/C11H14N2/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3,(H,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -3.00469  SlogP: 2.32457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585235  Sterimol/B1: 2.11643  Sterimol/B2: 4.00619  Sterimol/B3: 4.02144
  Sterimol/B4: 4.06992  Sterimol/L: 14.0767 
 
 Surface and Volume Properties
  Accessible surface: 418.169  Positive charged surface: 301.192  Negative charged surface: 116.977  Volume: 191.5
  Hydrophobic surface: 326.845  Hydrophilic surface: 91.324
 
 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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Ions/Tautomers related molecules


MMs01286237
ENAMINE-ZINC02713312