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PUBCHEM-ZINC00189503

 MMsINC code: MMs02637837
Type: Neutral
Formula: C11H16N2O2
SMILES:   O=C1N(C(CC)C)C(=O)NC2=C1CCC2
InChI:   InChI=1/C11H16N2O2/c1-3-7(2)13-10(14)8-5-4-6-9(8)12-11(13)15/h7H,3-6H2,1-2H3,(H,12,15)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.1344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.261 g/mol  logS: -1.58609  SlogP: 1.7747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175227  Sterimol/B1: 2.2806  Sterimol/B2: 2.36422  Sterimol/B3: 4.88824
  Sterimol/B4: 5.29493  Sterimol/L: 11.8466 
 
 Surface and Volume Properties
  Accessible surface: 406.712  Positive charged surface: 279.561  Negative charged surface: 127.151  Volume: 203.875
  Hydrophobic surface: 288.134  Hydrophilic surface: 118.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.