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PUBCHEM-ZINC03696968

 MMsINC code: MMs03046641
Type: Neutral
Formula: C17H20N4
SMILES:   n1n(c2NCCCCc2c1C(C)C)-c1ccccc1C#N
InChI:   InChI=1/C17H20N4/c1-12(2)16-14-8-5-6-10-19-17(14)21(20-16)15-9-4-3-7-13(15)11-18/h3-4,7,9,12,19H,5-6,8,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=134.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -3.30178  SlogP: 3.61555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104664  Sterimol/B1: 2.39745  Sterimol/B2: 2.97996  Sterimol/B3: 4.84874
  Sterimol/B4: 8.76904  Sterimol/L: 12.4865 
 
 Surface and Volume Properties
  Accessible surface: 511.22  Positive charged surface: 339.353  Negative charged surface: 171.867  Volume: 288.375
  Hydrophobic surface: 394.007  Hydrophilic surface: 117.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.