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ENAMINE-ZINC05560443

 MMsINC code: MMs01623444
Type: Neutral
Formula: C23H18N4O2
SMILES:   OC(=O)c1ccc(N\N=C\c2cn(nc2-c2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C23H18N4O2/c28-23(29)18-11-13-20(14-12-18)25-24-15-19-16-27(21-9-5-2-6-10-21)26-22(19)17-7-3-1-4-8-17/h1-16,25H,(H,28,29)/b24-15+

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Potential Energy
Epot(MMFF94)=108.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.423 g/mol  logS: -5.5254  SlogP: 4.6835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012939  Sterimol/B1: 2.50792  Sterimol/B2: 2.86256  Sterimol/B3: 2.90616
  Sterimol/B4: 12.6958  Sterimol/L: 17.44 
 
 Surface and Volume Properties
  Accessible surface: 685.503  Positive charged surface: 356.414  Negative charged surface: 329.089  Volume: 369.375
  Hydrophobic surface: 520.983  Hydrophilic surface: 164.52
 
 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


MMs01623445
ENAMINE-ZINC05560443