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CHEMDIV-ZINC02926252

 MMsINC code: MMs00892476
Type: Neutral
Formula: C19H20FN3O2
SMILES:   Fc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCCCOCC)ccc1
InChI:   InChI=1/C19H20FN3O2/c1-2-25-10-4-9-21-19(24)14-7-8-18-17(11-14)22-13-23(18)16-6-3-5-15(20)12-16/h3,5-8,11-13H,2,4,9-10H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.386 g/mol  logS: -4.63518  SlogP: 3.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168432  Sterimol/B1: 2.97527  Sterimol/B2: 3.00438  Sterimol/B3: 3.3058
  Sterimol/B4: 7.07039  Sterimol/L: 20.6252 
 
 Surface and Volume Properties
  Accessible surface: 638.764  Positive charged surface: 408.032  Negative charged surface: 230.732  Volume: 327.75
  Hydrophobic surface: 536.195  Hydrophilic surface: 102.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.