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IFLAB-ZINC02486145

 MMsINC code: MMs01991943
Type: Neutral
Formula: C23H23N5O4
SMILES:   O(CC)c1ccc(NC(=O)C2=CC3=C(N=C4N(C=CC=C4)C3=O)N(CCOC)C2=N)cc1
InChI:   InChI=1/C23H23N5O4/c1-3-32-16-9-7-15(8-10-16)25-22(29)17-14-18-21(28(20(17)24)12-13-31-2)26-19-6-4-5-11-27(19)23(18)30/h4-11,14,24H,3,12-13H2,1-2H3,(H,25,29)/b24-20-

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Potential Energy
Epot(MMFF94)=105.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.468 g/mol  logS: -5.30044  SlogP: 2.42527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724972  Sterimol/B1: 4.15271  Sterimol/B2: 4.48616  Sterimol/B3: 5.17369
  Sterimol/B4: 6.44904  Sterimol/L: 21.4396 
 
 Surface and Volume Properties
  Accessible surface: 722.387  Positive charged surface: 486.931  Negative charged surface: 235.456  Volume: 405.25
  Hydrophobic surface: 563.432  Hydrophilic surface: 158.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.