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ASINEX-ZINC04966843

 MMsINC code: MMs00415652
Type: Neutral
Formula: C23H23FN4
SMILES:   Fc1cc(ccc1)-c1nn2c(N=C(C)C(C)=C2NCCc2cc(ccc2)C)c1
InChI:   InChI=1/C23H23FN4/c1-15-6-4-7-18(12-15)10-11-25-23-16(2)17(3)26-22-14-21(27-28(22)23)19-8-5-9-20(24)13-19/h4-9,12-14,25H,10-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=120.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.463 g/mol  logS: -6.0427  SlogP: 5.12439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793095  Sterimol/B1: 2.31066  Sterimol/B2: 3.27465  Sterimol/B3: 6.0887
  Sterimol/B4: 10.1572  Sterimol/L: 15.6725 
 
 Surface and Volume Properties
  Accessible surface: 659.06  Positive charged surface: 374.766  Negative charged surface: 284.293  Volume: 369.5
  Hydrophobic surface: 620.03  Hydrophilic surface: 39.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.