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PUBCHEM-ZINC05817329

 MMsINC code: MMs03396540
Type: Neutral
Formula: C12H23N3O3
SMILES:   OC(=O)C(NC(=O)N1CCN(CC1)C)CC(C)C
InChI:   InChI=1/C12H23N3O3/c1-9(2)8-10(11(16)17)13-12(18)15-6-4-14(3)5-7-15/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.334 g/mol  logS: -1.10033  SlogP: 0.4427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124723  Sterimol/B1: 2.38192  Sterimol/B2: 2.57049  Sterimol/B3: 4.48696
  Sterimol/B4: 7.22108  Sterimol/L: 14.4168 
 
 Surface and Volume Properties
  Accessible surface: 504.002  Positive charged surface: 397.021  Negative charged surface: 106.98  Volume: 256.5
  Hydrophobic surface: 347.989  Hydrophilic surface: 156.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.