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PUBCHEM-ZINC06852214

 MMsINC code: MMs03874336
Type: Neutral
Formula: C22H18N4O3
SMILES:   O1C2(OCC1C)N=C(N)C1(C#N)C2(C#N)C1c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C22H18N4O3/c1-14-11-27-22(29-14)21(13-24)18(20(21,12-23)19(25)26-22)15-6-5-9-17(10-15)28-16-7-3-2-4-8-16/h2-10,14,18H,11H2,1H3,(H2,25,26)/t14-,18-,20-,21-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=70.9371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -4.63826  SlogP: 3.05597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167096  Sterimol/B1: 2.34312  Sterimol/B2: 4.17524  Sterimol/B3: 4.57975
  Sterimol/B4: 10.0661  Sterimol/L: 16.1608 
 
 Surface and Volume Properties
  Accessible surface: 629.002  Positive charged surface: 364.91  Negative charged surface: 264.092  Volume: 358.375
  Hydrophobic surface: 409.103  Hydrophilic surface: 219.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.