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ENAMINE-ZINC00509611

 MMsINC code: MMs01232071
Type: Neutral
Formula: C15H23N2+
SMILES:   [nH+]1c2c(n(CCC(C)C)c1C(C)C)cccc2
InChI:   InChI=1/C15H22N2/c1-11(2)9-10-17-14-8-6-5-7-13(14)16-15(17)12(3)4/h5-8,11-12H,9-10H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.363 g/mol  logS: -3.62945  SlogP: 3.8913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153484  Sterimol/B1: 2.8671  Sterimol/B2: 4.38574  Sterimol/B3: 5.10221
  Sterimol/B4: 6.72658  Sterimol/L: 12.7296 
 
 Surface and Volume Properties
  Accessible surface: 501.655  Positive charged surface: 351.9  Negative charged surface: 149.755  Volume: 263
  Hydrophobic surface: 390.174  Hydrophilic surface: 111.481
 
 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


MMs01232072
ENAMINE-ZINC00509611