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ANALYTICONDISCOVERY-ZINC05398401

 MMsINC code: MMs00036168
Type: Neutral
Formula: C19H24FN3O4
SMILES:   Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)C1CCNCC1)C(OC)=O
InChI:   InChI=1/C19H24FN3O4/c1-27-19(26)16-12-22(17(24)14-3-2-4-15(20)11-14)9-10-23(16)18(25)13-5-7-21-8-6-13/h2-4,11,13,16,21H,5-10,12H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.416 g/mol  logS: -2.41939  SlogP: 0.6513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745612  Sterimol/B1: 2.07958  Sterimol/B2: 2.76079  Sterimol/B3: 4.07248
  Sterimol/B4: 9.32822  Sterimol/L: 16.6359 
 
 Surface and Volume Properties
  Accessible surface: 611.039  Positive charged surface: 436.913  Negative charged surface: 174.127  Volume: 344.125
  Hydrophobic surface: 514.755  Hydrophilic surface: 96.284
 
 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


MMs00036169
ANALYTICONDISCOVERY-ZINC05398401