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COMGENEX-ZINC06872792

 MMsINC code: MMs01219632
Type: Neutral
Formula: C21H24FN3O2
SMILES:   Fc1cc(ccc1)CN(CC1ON=C(C1)c1ccccc1)C(=O)NC(C)C
InChI:   InChI=1/C21H24FN3O2/c1-15(2)23-21(26)25(13-16-7-6-10-18(22)11-16)14-19-12-20(24-27-19)17-8-4-3-5-9-17/h3-11,15,19H,12-14H2,1-2H3,(H,23,26)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=50.0507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.44 g/mol  logS: -4.5732  SlogP: 4.2053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683617  Sterimol/B1: 2.55425  Sterimol/B2: 3.04468  Sterimol/B3: 4.78196
  Sterimol/B4: 9.7422  Sterimol/L: 18.3011 
 
 Surface and Volume Properties
  Accessible surface: 649.655  Positive charged surface: 391.456  Negative charged surface: 258.199  Volume: 363.75
  Hydrophobic surface: 556.823  Hydrophilic surface: 92.832
 
 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.