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ASINEX-ZINC04873743

 MMsINC code: MMs00391366
Type: Neutral
Formula: C23H27FN6O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)CC=C)c1ccccc1OC
InChI:   InChI=1/C23H27FN6O/c1-3-12-28-13-15-29(16-14-28)22(20-6-4-5-7-21(20)31-2)23-25-26-27-30(23)17-18-8-10-19(24)11-9-18/h3-11,22H,1,12-17H2,2H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.508 g/mol  logS: -3.35686  SlogP: 3.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154257  Sterimol/B1: 3.07937  Sterimol/B2: 5.18716  Sterimol/B3: 6.70628
  Sterimol/B4: 6.85563  Sterimol/L: 16.6748 
 
 Surface and Volume Properties
  Accessible surface: 657.252  Positive charged surface: 396.603  Negative charged surface: 226.647  Volume: 406.625
  Hydrophobic surface: 557.141  Hydrophilic surface: 100.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00391367
ASINEX-ZINC04873743