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ENAMINE-ZINC02645116

 MMsINC code: MMs01271575
Type: Neutral
Formula: C12H18N2O2
SMILES:   O=C(C)c1c(C)c([nH]c1C)C(=O)CNCC
InChI:   InChI=1/C12H18N2O2/c1-5-13-6-10(16)12-7(2)11(9(4)15)8(3)14-12/h13-14H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -1.16621  SlogP: 1.62634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385224  Sterimol/B1: 2.97267  Sterimol/B2: 3.46703  Sterimol/B3: 4.15093
  Sterimol/B4: 5.05388  Sterimol/L: 15.3562 
 
 Surface and Volume Properties
  Accessible surface: 475.839  Positive charged surface: 318.782  Negative charged surface: 157.057  Volume: 230
  Hydrophobic surface: 348.847  Hydrophilic surface: 126.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.