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ASINEX-ZINC04847923

 MMsINC code: MMs00378255
Type: Neutral
Formula: C20H23FN6O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)C)c1ccc(O)cc1
InChI:   InChI=1/C20H23FN6O/c1-25-10-12-26(13-11-25)19(16-4-8-18(28)9-5-16)20-22-23-24-27(20)14-15-2-6-17(21)7-3-15/h2-9,19,28H,10-14H2,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=107.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.443 g/mol  logS: -2.4483  SlogP: 2.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16635  Sterimol/B1: 1.969  Sterimol/B2: 3.60355  Sterimol/B3: 5.14671
  Sterimol/B4: 10.2934  Sterimol/L: 15.1586 
 
 Surface and Volume Properties
  Accessible surface: 605.208  Positive charged surface: 380.734  Negative charged surface: 191.584  Volume: 358.625
  Hydrophobic surface: 509.146  Hydrophilic surface: 96.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00378256
ASINEX-ZINC04847923