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CHEMBRIDGE-ZINC00572660

 MMsINC code: MMs00632586
Type: Neutral
Formula: C13H19N2+
SMILES:   [nH+]1c2c(n(C(CC)C)c1CC)cccc2
InChI:   InChI=1/C13H18N2/c1-4-10(3)15-12-9-7-6-8-11(12)14-13(15)5-2/h6-10H,4-5H2,1-3H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -2.72445  SlogP: 3.08427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176331  Sterimol/B1: 2.20076  Sterimol/B2: 3.14246  Sterimol/B3: 4.0281
  Sterimol/B4: 7.48491  Sterimol/L: 11.7581 
 
 Surface and Volume Properties
  Accessible surface: 438.097  Positive charged surface: 301.769  Negative charged surface: 136.328  Volume: 230.625
  Hydrophobic surface: 344.162  Hydrophilic surface: 93.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00632587
CHEMBRIDGE-ZINC00572660