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IBS-ZINC00551987

 MMsINC code: MMs01754371
Type: Neutral
Formula: C11H15N2+
SMILES:   [nH+]1c2c([nH]c1)c(C)c(C)c(C)c2C
InChI:   InChI=1/C11H14N2/c1-6-7(2)9(4)11-10(8(6)3)12-5-13-11/h5H,1-4H3,(H,12,13)/p+1

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Potential Energy
Epot(MMFF94)=32.2638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -3.04897  SlogP: 2.21568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495099  Sterimol/B1: 2.42468  Sterimol/B2: 2.49859  Sterimol/B3: 3.46767
  Sterimol/B4: 6.39025  Sterimol/L: 10.5954 
 
 Surface and Volume Properties
  Accessible surface: 380.883  Positive charged surface: 282.417  Negative charged surface: 98.4659  Volume: 191.125
  Hydrophobic surface: 289.187  Hydrophilic surface: 91.696
 
 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


MMs01754372
IBS-ZINC00551987