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ASINEX-ZINC04847734

 MMsINC code: MMs00377844
Type: Neutral
Formula: C21H24FN5O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCC(CC1)C)c1ccc(O)cc1
InChI:   InChI=1/C21H24FN5O/c1-15-10-12-26(13-11-15)20(17-4-8-19(28)9-5-17)21-23-24-25-27(21)14-16-2-6-18(22)7-3-16/h2-9,15,20,28H,10-14H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=78.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.455 g/mol  logS: -3.67094  SlogP: 3.7493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180828  Sterimol/B1: 2.02114  Sterimol/B2: 3.84061  Sterimol/B3: 5.02479
  Sterimol/B4: 10.1899  Sterimol/L: 15.2131 
 
 Surface and Volume Properties
  Accessible surface: 610.774  Positive charged surface: 355.356  Negative charged surface: 222.504  Volume: 363.375
  Hydrophobic surface: 498.974  Hydrophilic surface: 111.8
 
 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


MMs00377845
ASINEX-ZINC04847734