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ASINEX-ZINC01373922

 MMsINC code: MMs00250805
Type: Neutral
Formula: C24H26N6O4
SMILES:   O1CCOc2c1cc1C=C(CN(Cc3nnnn3CCc3ccccc3)CCO)C(=O)Nc1c2
InChI:   InChI=1/C24H26N6O4/c31-9-8-29(16-23-26-27-28-30(23)7-6-17-4-2-1-3-5-17)15-19-12-18-13-21-22(34-11-10-33-21)14-20(18)25-24(19)32/h1-5,12-14,31H,6-11,15-16H2,(H,25,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.51 g/mol  logS: -3.44341  SlogP: 2.04977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12424  Sterimol/B1: 2.95618  Sterimol/B2: 3.62237  Sterimol/B3: 4.53076
  Sterimol/B4: 9.4484  Sterimol/L: 15.6645 
 
 Surface and Volume Properties
  Accessible surface: 659.979  Positive charged surface: 431.53  Negative charged surface: 194.476  Volume: 424.875
  Hydrophobic surface: 517.556  Hydrophilic surface: 142.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs00250806
ASINEX-ZINC01373922