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PUBCHEM-ZINC06300053

 MMsINC code: MMs03664464
Type: Neutral
Formula: C21H23F2N3O2
SMILES:   Fc1cc(F)ccc1CN(CC1ON=C(C1)c1ccc(cc1)C)C(=O)N(C)C
InChI:   InChI=1/C21H23F2N3O2/c1-14-4-6-15(7-5-14)20-11-18(28-24-20)13-26(21(27)25(2)3)12-16-8-9-17(22)10-19(16)23/h4-10,18H,11-13H2,1-3H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=171.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.43 g/mol  logS: -4.58169  SlogP: 4.21642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474779  Sterimol/B1: 3.35751  Sterimol/B2: 3.95534  Sterimol/B3: 3.99574
  Sterimol/B4: 6.25438  Sterimol/L: 19.1759 
 
 Surface and Volume Properties
  Accessible surface: 637.31  Positive charged surface: 398.964  Negative charged surface: 238.346  Volume: 360.375
  Hydrophobic surface: 585.173  Hydrophilic surface: 52.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.