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ENAMINE-ZINC00572350

 MMsINC code: MMs01233438
Type: Neutral
Formula: C13H19N2+
SMILES:   [nH+]1c2c(n(CCC)c1CCC)cccc2
InChI:   InChI=1/C13H18N2/c1-3-7-13-14-11-8-5-6-9-12(11)15(13)10-4-2/h5-6,8-9H,3-4,7,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -2.91246  SlogP: 3.08427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866273  Sterimol/B1: 2.62961  Sterimol/B2: 3.05432  Sterimol/B3: 3.32054
  Sterimol/B4: 7.5397  Sterimol/L: 12.7382 
 
 Surface and Volume Properties
  Accessible surface: 456.776  Positive charged surface: 326.22  Negative charged surface: 130.556  Volume: 231.25
  Hydrophobic surface: 367.755  Hydrophilic surface: 89.021
 
 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


MMs01233439
ENAMINE-ZINC00572350