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ENAMINE-ZINC02659512

 MMsINC code: MMs01281231
Type: Neutral
Formula: C16H25N2+
SMILES:   [NH+](/C(C)c1ccc(cc1)CC(C)C)=C/1\NCCC\1
InChI:   InChI=1/C16H24N2/c1-12(2)11-14-6-8-15(9-7-14)13(3)18-16-5-4-10-17-16/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,17,18)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.39 g/mol  logS: -4.18071  SlogP: 1.90407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117208  Sterimol/B1: 3.05366  Sterimol/B2: 3.21952  Sterimol/B3: 4.18717
  Sterimol/B4: 7.07179  Sterimol/L: 14.2379 
 
 Surface and Volume Properties
  Accessible surface: 527.64  Positive charged surface: 409.885  Negative charged surface: 117.755  Volume: 283.25
  Hydrophobic surface: 415.323  Hydrophilic surface: 112.317
 
 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


MMs01281232
ENAMINE-ZINC02659512