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ASINEX-ZINC03205108

 MMsINC code: MMs00288111
Type: Neutral
Formula: C17H30N+
SMILES:   [NH2+](CC=C)C\C(=C/CC=1C(CCCC=1C)(C)C)\C
InChI:   InChI=1/C17H29N/c1-6-12-18-13-14(2)9-10-16-15(3)8-7-11-17(16,4)5/h6,9,18H,1,7-8,10-13H2,2-5H3/p+1/b14-9-

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Potential Energy
Epot(MMFF94)=17.1965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.434 g/mol  logS: -3.99373  SlogP: 3.5988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145094  Sterimol/B1: 2.25368  Sterimol/B2: 2.62967  Sterimol/B3: 5.96675
  Sterimol/B4: 7.20874  Sterimol/L: 16.1469 
 
 Surface and Volume Properties
  Accessible surface: 550.445  Positive charged surface: 411.784  Negative charged surface: 138.661  Volume: 304.375
  Hydrophobic surface: 440.891  Hydrophilic surface: 109.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00288112
ASINEX-ZINC03205108