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ENAMINE-ZINC06787557

 MMsINC code: MMs01697413
Type: Tautomer
Formula: C20H25FN2O3
SMILES:   Fc1cc(ccc1NC(=O)CN(CCc1cc(OC)c(OC)cc1)C)C
InChI:   InChI=1/C20H25FN2O3/c1-14-5-7-17(16(21)11-14)22-20(24)13-23(2)10-9-15-6-8-18(25-3)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.429 g/mol  logS: -4.18389  SlogP: 3.26429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391669  Sterimol/B1: 2.79038  Sterimol/B2: 3.79352  Sterimol/B3: 5.02881
  Sterimol/B4: 5.69706  Sterimol/L: 21.3664 
 
 Surface and Volume Properties
  Accessible surface: 671.256  Positive charged surface: 493.331  Negative charged surface: 177.925  Volume: 352.375
  Hydrophobic surface: 617.274  Hydrophilic surface: 53.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01697412
ENAMINE-ZINC06787557