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ENAMINE-ZINC03237713

 MMsINC code: MMs01322959
Type: Neutral
Formula: C22H22N4O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)\C=N\NC(N)=N
InChI:   InChI=1/C22H22N4O2/c23-22(24)26-25-14-19-11-12-20(27-15-17-7-3-1-4-8-17)21(13-19)28-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H4,23,24,26)/b25-14+

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Potential Energy
Epot(MMFF94)=86.7556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -5.55478  SlogP: 4.19437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555797  Sterimol/B1: 2.097  Sterimol/B2: 3.61792  Sterimol/B3: 3.6186
  Sterimol/B4: 10.8437  Sterimol/L: 18.8344 
 
 Surface and Volume Properties
  Accessible surface: 718.397  Positive charged surface: 435.633  Negative charged surface: 282.763  Volume: 373.25
  Hydrophobic surface: 530.488  Hydrophilic surface: 187.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01322960
ENAMINE-ZINC03237713