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PUBCHEM-ZINC00987537

 MMsINC code: MMs02750218
Type: Neutral
Formula: C22H20N4O2
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cc(OCc2ccccc2)ccc1)CC
InChI:   InChI=1/C22H20N4O2/c1-2-18-20-19(17(12-23)21(24)28-22(20)26-25-18)15-9-6-10-16(11-15)27-13-14-7-4-3-5-8-14/h3-11,19H,2,13,24H2,1H3,(H,25,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=87.7424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -5.36819  SlogP: 4.03565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100244  Sterimol/B1: 2.12309  Sterimol/B2: 3.58977  Sterimol/B3: 5.69579
  Sterimol/B4: 8.57314  Sterimol/L: 16.8357 
 
 Surface and Volume Properties
  Accessible surface: 641.853  Positive charged surface: 381.077  Negative charged surface: 260.776  Volume: 360
  Hydrophobic surface: 434.562  Hydrophilic surface: 207.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.