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ASINEX-ZINC04847809

 MMsINC code: MMs00377994
Type: Neutral
Formula: C24H22FN5O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCc2c(C1)cccc2)c1ccc(O)cc1
InChI:   InChI=1/C24H22FN5O/c25-21-9-5-17(6-10-21)15-30-24(26-27-28-30)23(19-7-11-22(31)12-8-19)29-14-13-18-3-1-2-4-20(18)16-29/h1-12,23,31H,13-16H2/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.472 g/mol  logS: -4.35334  SlogP: 4.34207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176197  Sterimol/B1: 2.46887  Sterimol/B2: 4.2096  Sterimol/B3: 4.92572
  Sterimol/B4: 11.074  Sterimol/L: 15.095 
 
 Surface and Volume Properties
  Accessible surface: 651.242  Positive charged surface: 340.776  Negative charged surface: 276.953  Volume: 387.125
  Hydrophobic surface: 557.693  Hydrophilic surface: 93.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00377995
ASINEX-ZINC04847809