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ENAMINE-ZINC03250254

 MMsINC code: MMs01330245
Type: Tautomer
Formula: C19H24N2O3
SMILES:   O(C)c1cc(ccc1OC)CNCC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C19H24N2O3/c1-4-14-5-8-16(9-6-14)21-19(22)13-20-12-15-7-10-17(23-2)18(11-15)24-3/h5-11,20H,4,12-13H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -4.21171  SlogP: 3.26087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725186  Sterimol/B1: 3.9198  Sterimol/B2: 4.2927  Sterimol/B3: 4.38206
  Sterimol/B4: 5.49756  Sterimol/L: 20.1493 
 
 Surface and Volume Properties
  Accessible surface: 653.35  Positive charged surface: 482.409  Negative charged surface: 170.941  Volume: 332.375
  Hydrophobic surface: 544.89  Hydrophilic surface: 108.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01330244
ENAMINE-ZINC03250254