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PUBCHEM-ZINC03697430

 MMsINC code: MMs03047034
Type: Neutral
Formula: C21H20N4
SMILES:   n1n(c2NCCCCc2c1Cc1ccccc1)-c1ccc(cc1)C#N
InChI:   InChI=1/C21H20N4/c22-15-17-9-11-18(12-10-17)25-21-19(8-4-5-13-23-21)20(24-25)14-16-6-2-1-3-7-16/h1-3,6-7,9-12,23H,4-5,8,13-14H2

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Potential Energy
Epot(MMFF94)=159.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -4.5407  SlogP: 4.08292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124559  Sterimol/B1: 2.27489  Sterimol/B2: 3.37817  Sterimol/B3: 5.35824
  Sterimol/B4: 8.44993  Sterimol/L: 16.249 
 
 Surface and Volume Properties
  Accessible surface: 592.082  Positive charged surface: 363.844  Negative charged surface: 228.238  Volume: 331.625
  Hydrophobic surface: 485.551  Hydrophilic surface: 106.531
 
 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.