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PUBCHEM-ZINC03696992

 MMsINC code: MMs03046659
Type: Neutral
Formula: C18H22N4
SMILES:   n1n(c2NCCCCc2c1CCCC)-c1ccccc1C#N
InChI:   InChI=1/C18H22N4/c1-2-3-10-16-15-9-6-7-12-20-18(15)22(21-16)17-11-5-4-8-14(17)13-19/h4-5,8,11,20H,2-3,6-7,9-10,12H2,1H3

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Potential Energy
Epot(MMFF94)=130.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.402 g/mol  logS: -4.13045  SlogP: 3.83472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705661  Sterimol/B1: 2.16161  Sterimol/B2: 4.27507  Sterimol/B3: 4.46836
  Sterimol/B4: 7.52805  Sterimol/L: 15.3343 
 
 Surface and Volume Properties
  Accessible surface: 548.877  Positive charged surface: 380.386  Negative charged surface: 168.491  Volume: 305.125
  Hydrophobic surface: 442.91  Hydrophilic surface: 105.967
 
 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.