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PUBCHEM-ZINC06200872

 MMsINC code: MMs03608379
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7651 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: 0.0223179  Sterimol/B1: 3.14649  Sterimol/B2: 3.26453  Sterimol/B3: 3.44417
  Sterimol/B4: 5.48948  Sterimol/L: 17.7629 
 
 Surface and Volume Properties
  Accessible surface: 547.374  Positive charged surface: 370.196  Negative charged surface: 177.178  Volume: 275.875
  Hydrophobic surface: 470.864  Hydrophilic surface: 76.51
 
 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.