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ENAMINE-ZINC03195921

 MMsINC code: MMs01302892
Type: Neutral
Formula: C22H18N4O3
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nn(cc1C=C(C#N)C#N)-c1ccccc1
InChI:   InChI=1/C22H18N4O3/c1-27-19-10-16(11-20(28-2)22(19)29-3)21-17(9-15(12-23)13-24)14-26(25-21)18-7-5-4-6-8-18/h4-11,14H,1-3H3

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Potential Energy
Epot(MMFF94)=133.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -5.32882  SlogP: 3.99567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569239  Sterimol/B1: 2.32643  Sterimol/B2: 2.4033  Sterimol/B3: 4.78632
  Sterimol/B4: 11.7742  Sterimol/L: 16.9738 
 
 Surface and Volume Properties
  Accessible surface: 665.314  Positive charged surface: 422.6  Negative charged surface: 242.714  Volume: 371.625
  Hydrophobic surface: 488.612  Hydrophilic surface: 176.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.