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IBS-ZINC02372892

 MMsINC code: MMs01846362
Type: Neutral
Formula: C20H18FN3O3
SMILES:   Fc1ccc(cc1)-c1nc(on1)-c1ccccc1C(=O)NCC1OCCC1
InChI:   InChI=1/C20H18FN3O3/c21-14-9-7-13(8-10-14)18-23-20(27-24-18)17-6-2-1-5-16(17)19(25)22-12-15-4-3-11-26-15/h1-2,5-10,15H,3-4,11-12H2,(H,22,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=100.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.38 g/mol  logS: -7.1737  SlogP: 3.4515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385748  Sterimol/B1: 2.49914  Sterimol/B2: 3.22656  Sterimol/B3: 3.58876
  Sterimol/B4: 9.75144  Sterimol/L: 18.1097 
 
 Surface and Volume Properties
  Accessible surface: 638.44  Positive charged surface: 387.321  Negative charged surface: 251.119  Volume: 333.875
  Hydrophobic surface: 562.366  Hydrophilic surface: 76.074
 
 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.