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IBS-ZINC02266668

 MMsINC code: MMs01819077
Type: Neutral
Formula: C23H26FN5O2
SMILES:   Fc1cc2c(N(C=C(C(=O)NCc3cccnc3)C2=O)CC)cc1N1CCN(CC1)C
InChI:   InChI=1/C23H26FN5O2/c1-3-28-15-18(23(31)26-14-16-5-4-6-25-13-16)22(30)17-11-19(24)21(12-20(17)28)29-9-7-27(2)8-10-29/h4-6,11-13,15H,3,7-10,14H2,1-2H3,(H,26,31)

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Potential Energy
Epot(MMFF94)=155.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.492 g/mol  logS: -3.32686  SlogP: 2.4618  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0405199  Sterimol/B1: 2.28818  Sterimol/B2: 2.72686  Sterimol/B3: 4.64194
  Sterimol/B4: 8.41702  Sterimol/L: 20.3593 
 
 Surface and Volume Properties
  Accessible surface: 703.301  Positive charged surface: 520.977  Negative charged surface: 182.324  Volume: 402.375
  Hydrophobic surface: 570.534  Hydrophilic surface: 132.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01819078
IBS-ZINC02266668