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PUBCHEM-ZINC06116063

 MMsINC code: MMs03544947
Type: Neutral
Formula: C12H24N2O2
SMILES:   O=C(NC(CC)C)CCC(=O)NC(CC)C
InChI:   InChI=1/C12H24N2O2/c1-5-9(3)13-11(15)7-8-12(16)14-10(4)6-2/h9-10H,5-8H2,1-4H3,(H,13,15)(H,14,16)/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.776463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.336 g/mol  logS: -1.4119  SlogP: 1.596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532444  Sterimol/B1: 2.02008  Sterimol/B2: 2.64495  Sterimol/B3: 3.91945
  Sterimol/B4: 5.59572  Sterimol/L: 15.7214 
 
 Surface and Volume Properties
  Accessible surface: 515.09  Positive charged surface: 377.744  Negative charged surface: 137.346  Volume: 249
  Hydrophobic surface: 360.94  Hydrophilic surface: 154.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.