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PUBCHEM-ZINC06200870

 MMsINC code: MMs03608377
Type: Neutral
Formula: C16H18N2O3
SMILES:   o1c(nc(C)c1C)-c1ccc(NC(=O)C2CCOC2)cc1
InChI:   InChI=1/C16H18N2O3/c1-10-11(2)21-16(17-10)12-3-5-14(6-4-12)18-15(19)13-7-8-20-9-13/h3-6,13H,7-9H2,1-2H3,(H,18,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -3.96367  SlogP: 2.93344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267034  Sterimol/B1: 2.86121  Sterimol/B2: 2.99287  Sterimol/B3: 3.61473
  Sterimol/B4: 5.53186  Sterimol/L: 17.6422 
 
 Surface and Volume Properties
  Accessible surface: 547.381  Positive charged surface: 371.725  Negative charged surface: 175.656  Volume: 277.75
  Hydrophobic surface: 469.486  Hydrophilic surface: 77.895
 
 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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Ions/Tautomers related molecules: no related molecules available.