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ENAMINE-ZINC06646430

 MMsINC code: MMs01689175
Type: Tautomer
Formula: C20H26N2O3
SMILES:   O(C(=O)c1c(C)c([nH]c1C)C(=O)CN(Cc1ccc(cc1)C)C)CC
InChI:   InChI=1/C20H26N2O3/c1-6-25-20(24)18-14(3)19(21-15(18)4)17(23)12-22(5)11-16-9-7-13(2)8-10-16/h7-10,21H,6,11-12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -3.60844  SlogP: 3.69776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503142  Sterimol/B1: 2.36842  Sterimol/B2: 2.62281  Sterimol/B3: 4.76078
  Sterimol/B4: 6.74133  Sterimol/L: 20.8146 
 
 Surface and Volume Properties
  Accessible surface: 662.44  Positive charged surface: 443.422  Negative charged surface: 219.018  Volume: 353.25
  Hydrophobic surface: 552.945  Hydrophilic surface: 109.495
 
 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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Parent related molecule:


MMs01689174
ENAMINE-ZINC06646430