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IBS-ZINC04999315

 MMsINC code: MMs01911391
Type: Neutral
Formula: C23H18N6O
SMILES:   O=C(Nc1n(ncc1C#N)-c1nc(cc(n1)C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H18N6O/c1-15-12-16(2)27-23(26-15)29-21(20(13-24)14-25-29)28-22(30)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-12,14H,1-2H3,(H,28,30)

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Potential Energy
Epot(MMFF94)=148.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.438 g/mol  logS: -6.72873  SlogP: 4.07012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533236  Sterimol/B1: 2.55227  Sterimol/B2: 3.56205  Sterimol/B3: 3.61865
  Sterimol/B4: 10.1917  Sterimol/L: 18.4058 
 
 Surface and Volume Properties
  Accessible surface: 669.515  Positive charged surface: 368.278  Negative charged surface: 290.866  Volume: 380
  Hydrophobic surface: 529.667  Hydrophilic surface: 139.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.