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CHEMBRIDGE-ZINC01473049

 MMsINC code: MMs00694473
Type: Neutral
Formula: C13H19N2+
SMILES:   [nH+]1c2c(n(C(C)C)c1CCC)cccc2
InChI:   InChI=1/C13H18N2/c1-4-7-13-14-11-8-5-6-9-12(11)15(13)10(2)3/h5-6,8-10H,4,7H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -3.0379  SlogP: 3.08427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12144  Sterimol/B1: 3.21911  Sterimol/B2: 4.00501  Sterimol/B3: 4.09299
  Sterimol/B4: 5.80993  Sterimol/L: 12.7932 
 
 Surface and Volume Properties
  Accessible surface: 441.067  Positive charged surface: 307.704  Negative charged surface: 133.363  Volume: 229.125
  Hydrophobic surface: 345.898  Hydrophilic surface: 95.169
 
 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


MMs00694474
CHEMBRIDGE-ZINC01473049