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IBS-ZINC00518575

 MMsINC code: MMs01744075
Type: Neutral
Formula: C12H22N2O2
SMILES:   O=C1NC(C(CC)C)C(=O)NC1C(CC)C
InChI:   InChI=1/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t7-,8-,9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -2.57646  SlogP: 1.0618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289686  Sterimol/B1: 2.10472  Sterimol/B2: 3.59091  Sterimol/B3: 4.75994
  Sterimol/B4: 5.64564  Sterimol/L: 10.8805 
 
 Surface and Volume Properties
  Accessible surface: 443.141  Positive charged surface: 298.387  Negative charged surface: 144.754  Volume: 234.375
  Hydrophobic surface: 259.309  Hydrophilic surface: 183.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.