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ASINEX-ZINC00143173

 MMsINC code: MMs00081962
Type: Neutral
Formula: C14H18N3+
SMILES:   [NH+]1(CCCC1)C=1CCCCC=1C=C(C#N)C#N
InChI:   InChI=1/C14H17N3/c15-10-12(11-16)9-13-5-1-2-6-14(13)17-7-3-4-8-17/h9H,1-8H2/p+1

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Potential Energy
Epot(MMFF94)=39.8748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.319 g/mol  logS: -2.4972  SlogP: 1.46677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228574  Sterimol/B1: 2.63915  Sterimol/B2: 3.87445  Sterimol/B3: 5.06215
  Sterimol/B4: 6.34991  Sterimol/L: 11.1008 
 
 Surface and Volume Properties
  Accessible surface: 454.378  Positive charged surface: 316.54  Negative charged surface: 137.837  Volume: 245.25
  Hydrophobic surface: 299.974  Hydrophilic surface: 154.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00081963
ASINEX-ZINC00143173