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IBS-ZINC00509514

 MMsINC code: MMs01743336
Type: Neutral
Formula: C12H22N2O2
SMILES:   O=C(NC(=O)NC1CCCCC1)CC(C)C
InChI:   InChI=1/C12H22N2O2/c1-9(2)8-11(15)14-12(16)13-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H2,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.52509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -2.70235  SlogP: 2.191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368135  Sterimol/B1: 3.12271  Sterimol/B2: 3.12902  Sterimol/B3: 3.13252
  Sterimol/B4: 4.42847  Sterimol/L: 16.1221 
 
 Surface and Volume Properties
  Accessible surface: 482.531  Positive charged surface: 369.804  Negative charged surface: 112.726  Volume: 237.75
  Hydrophobic surface: 354.659  Hydrophilic surface: 127.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.