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CHEMDIV-ZINC04905667

 MMsINC code: MMs00962961
Type: Neutral
Formula: C22H20N4
SMILES:   [nH]1nc(cc1Nc1c2CCCCc2nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C22H20N4/c1-2-8-15(9-3-1)20-14-21(26-25-20)24-22-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)22/h1-4,6,8-10,12,14H,5,7,11,13H2,(H2,23,24,25,26)

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Potential Energy
Epot(MMFF94)=99.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.43 g/mol  logS: -5.82503  SlogP: 5.24724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213675  Sterimol/B1: 2.89485  Sterimol/B2: 4.66736  Sterimol/B3: 6.69404
  Sterimol/B4: 7.31437  Sterimol/L: 15.1848 
 
 Surface and Volume Properties
  Accessible surface: 598.983  Positive charged surface: 378.046  Negative charged surface: 218.629  Volume: 339
  Hydrophobic surface: 506.47  Hydrophilic surface: 92.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.