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ASINEX-ZINC01380390

 MMsINC code: MMs00252618
Type: Neutral
Formula: C23H27FN4O3
SMILES:   Fc1cc2nc(n(c2cc1)C1CCN(CC1)CC(=O)Nc1ccc(OC)cc1OC)C
InChI:   InChI=1/C23H27FN4O3/c1-15-25-20-12-16(24)4-7-21(20)28(15)17-8-10-27(11-9-17)14-23(29)26-19-6-5-18(30-2)13-22(19)31-3/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.492 g/mol  logS: -4.53332  SlogP: 3.87212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423241  Sterimol/B1: 2.56144  Sterimol/B2: 3.02493  Sterimol/B3: 5.44398
  Sterimol/B4: 8.44414  Sterimol/L: 18.2258 
 
 Surface and Volume Properties
  Accessible surface: 712.217  Positive charged surface: 513.905  Negative charged surface: 198.313  Volume: 402.75
  Hydrophobic surface: 636.995  Hydrophilic surface: 75.222
 
 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


MMs00252619
ASINEX-ZINC01380390