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CHEMDIV-ZINC06806684

 MMsINC code: MMs01034135
Type: Neutral
Formula: C23H20FN3O3
SMILES:   Fc1ccc(cc1)CC1(N=C2N(C=CC=C2C)C1=O)NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H20FN3O3/c1-15-4-3-13-27-20(15)25-23(22(27)29,14-16-5-9-18(24)10-6-16)26-21(28)17-7-11-19(30-2)12-8-17/h3-13H,14H2,1-2H3,(H,26,28)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=106.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.429 g/mol  logS: -5.40338  SlogP: 3.21737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178941  Sterimol/B1: 2.12269  Sterimol/B2: 5.10797  Sterimol/B3: 6.67036
  Sterimol/B4: 7.50338  Sterimol/L: 16.3621 
 
 Surface and Volume Properties
  Accessible surface: 652.827  Positive charged surface: 370.631  Negative charged surface: 282.196  Volume: 376
  Hydrophobic surface: 585.419  Hydrophilic surface: 67.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.