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CHEMBRIDGE-ZINC00572659

 MMsINC code: MMs00632584
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1826 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: 0.17245  Sterimol/B1: 2.20308  Sterimol/B2: 2.67061  Sterimol/B3: 4.68439
  Sterimol/B4: 7.04155  Sterimol/L: 11.7832 
 
 Surface and Volume Properties
  Accessible surface: 437.541  Positive charged surface: 299.088  Negative charged surface: 138.453  Volume: 229.25
  Hydrophobic surface: 341.782  Hydrophilic surface: 95.759
 
 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


MMs00632585
CHEMBRIDGE-ZINC00572659