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ENAMINE-ZINC03476792

 MMsINC code: MMs01463844
Type: Tautomer
Formula: C19H24N2O3
SMILES:   O(C)c1cc(NC(=O)C(NC(COC)C)c2ccccc2)ccc1
InChI:   InChI=1/C19H24N2O3/c1-14(13-23-2)20-18(15-8-5-4-6-9-15)19(22)21-16-10-7-11-17(12-16)24-3/h4-12,14,18,20H,13H2,1-3H3,(H,21,22)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -3.64204  SlogP: 3.095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682388  Sterimol/B1: 3.25798  Sterimol/B2: 4.50619  Sterimol/B3: 5.75519
  Sterimol/B4: 6.07675  Sterimol/L: 17.4844 
 
 Surface and Volume Properties
  Accessible surface: 619.692  Positive charged surface: 450.142  Negative charged surface: 169.55  Volume: 333.5
  Hydrophobic surface: 553.181  Hydrophilic surface: 66.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01463843
ENAMINE-ZINC03476792