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COMGENEX-ZINC06873029

 MMsINC code: MMs01219811
Type: Neutral
Formula: C23H28FN3O2
SMILES:   Fc1cc(ccc1)CN(CC1ON=C(C1)c1ccc(cc1)C)C(=O)NC(C)(C)C
InChI:   InChI=1/C23H28FN3O2/c1-16-8-10-18(11-9-16)21-13-20(29-26-21)15-27(22(28)25-23(2,3)4)14-17-6-5-7-19(24)12-17/h5-12,20H,13-15H2,1-4H3,(H,25,28)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=68.6809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.494 g/mol  logS: -5.37433  SlogP: 4.90382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684931  Sterimol/B1: 3.29254  Sterimol/B2: 4.03786  Sterimol/B3: 6.20499
  Sterimol/B4: 6.96488  Sterimol/L: 18.2712 
 
 Surface and Volume Properties
  Accessible surface: 703.374  Positive charged surface: 421.497  Negative charged surface: 281.877  Volume: 393.875
  Hydrophobic surface: 597.883  Hydrophilic surface: 105.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.