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PUBCHEM-ZINC06244075

 MMsINC code: MMs03634138
Type: Neutral
Formula: C17H22N5+
SMILES:   [N+](=C/Nc1n(ncc1C#N)-c1ccc(cc1)C)(/CCCC)\C
InChI:   InChI=1/C17H21N5/c1-4-5-10-21(3)13-19-17-15(11-18)12-20-22(17)16-8-6-14(2)7-9-16/h6-9,12-13H,4-5,10H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=82.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.398 g/mol  logS: -3.78186  SlogP: 2.935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381477  Sterimol/B1: 2.40468  Sterimol/B2: 3.91685  Sterimol/B3: 4.23943
  Sterimol/B4: 6.70806  Sterimol/L: 17.4348 
 
 Surface and Volume Properties
  Accessible surface: 582.585  Positive charged surface: 412.179  Negative charged surface: 170.406  Volume: 313.5
  Hydrophobic surface: 445.703  Hydrophilic surface: 136.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.