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CHEMDIV-ZINC06876420

 MMsINC code: MMs01051498
Type: Neutral
Formula: C18H22FN3O3
SMILES:   Fc1ccc(cc1)-c1onc(c1)COCC(=O)N1CCN(CC1)CC
InChI:   InChI=1/C18H22FN3O3/c1-2-21-7-9-22(10-8-21)18(23)13-24-12-16-11-17(25-20-16)14-3-5-15(19)6-4-14/h3-6,11H,2,7-10,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=98.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.39 g/mol  logS: -3.43103  SlogP: 2.4278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187095  Sterimol/B1: 2.88513  Sterimol/B2: 3.86254  Sterimol/B3: 4.54082
  Sterimol/B4: 5.00321  Sterimol/L: 20.7629 
 
 Surface and Volume Properties
  Accessible surface: 622.808  Positive charged surface: 421.343  Negative charged surface: 201.465  Volume: 328
  Hydrophobic surface: 527.072  Hydrophilic surface: 95.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01051499
CHEMDIV-ZINC06876420