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CHEMDIV-ZINC00426326

 MMsINC code: MMs00851512
Type: Neutral
Formula: C11H16N2O2
SMILES:   o1nc(c2CCCCc12)C(=O)NC(C)C
InChI:   InChI=1/C11H16N2O2/c1-7(2)12-11(14)10-8-5-3-4-6-9(8)15-13-10/h7H,3-6H2,1-2H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.261 g/mol  logS: -2.07351  SlogP: 1.69154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601583  Sterimol/B1: 2.21435  Sterimol/B2: 2.72193  Sterimol/B3: 4.27492
  Sterimol/B4: 4.92571  Sterimol/L: 13.8045 
 
 Surface and Volume Properties
  Accessible surface: 429.216  Positive charged surface: 303.53  Negative charged surface: 125.686  Volume: 205.75
  Hydrophobic surface: 320.436  Hydrophilic surface: 108.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.