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ENAMINE-ZINC02631296

 MMsINC code: MMs01262437
Type: Tautomer
Formula: C19H24N2O3
SMILES:   O(C(=O)c1c(C)c([nH]c1C)C(=O)C(N(C)C)Cc1ccccc1)C
InChI:   InChI=1/C19H24N2O3/c1-12-16(19(23)24-5)13(2)20-17(12)18(22)15(21(3)4)11-14-9-7-6-8-10-14/h6-10,15,20H,11H2,1-5H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -2.86878  SlogP: 2.77371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166247  Sterimol/B1: 2.11714  Sterimol/B2: 5.20252  Sterimol/B3: 5.50198
  Sterimol/B4: 6.54212  Sterimol/L: 14.8377 
 
 Surface and Volume Properties
  Accessible surface: 586.692  Positive charged surface: 406.403  Negative charged surface: 180.289  Volume: 330
  Hydrophobic surface: 529.339  Hydrophilic surface: 57.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01262436
ENAMINE-ZINC02631296