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ENAMINE-ZINC00608599

 MMsINC code: MMs01233848
Type: Neutral
Formula: C15H23N2+
SMILES:   [nH+]1c2c(n(CC(CC)C)c1C(C)C)cccc2
InChI:   InChI=1/C15H22N2/c1-5-12(4)10-17-14-9-7-6-8-13(14)16-15(17)11(2)3/h6-9,11-12H,5,10H2,1-4H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.363 g/mol  logS: -3.316  SlogP: 3.8913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150593  Sterimol/B1: 3.04829  Sterimol/B2: 3.92052  Sterimol/B3: 4.32436
  Sterimol/B4: 6.78055  Sterimol/L: 13.429 
 
 Surface and Volume Properties
  Accessible surface: 485.314  Positive charged surface: 342.24  Negative charged surface: 143.074  Volume: 265.375
  Hydrophobic surface: 382.335  Hydrophilic surface: 102.979
 
 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


MMs01233849
ENAMINE-ZINC00608599