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PUBCHEM-ZINC00398729

 MMsINC code: MMs02674875
Type: Neutral
Formula: C13H20N2O2
SMILES:   OC(C)c1cc(NC(=O)NC(C)(C)C)ccc1
InChI:   InChI=1/C13H20N2O2/c1-9(16)10-6-5-7-11(8-10)14-12(17)15-13(2,3)4/h5-9,16H,1-4H3,(H2,14,15,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -2.50805  SlogP: 2.7554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769733  Sterimol/B1: 2.32039  Sterimol/B2: 2.47567  Sterimol/B3: 4.48397
  Sterimol/B4: 6.70304  Sterimol/L: 13.6145 
 
 Surface and Volume Properties
  Accessible surface: 489.262  Positive charged surface: 333.743  Negative charged surface: 155.519  Volume: 245.625
  Hydrophobic surface: 321.367  Hydrophilic surface: 167.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.