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PUBCHEM-ZINC02178598

 MMsINC code: MMs02881724
Type: Neutral
Formula: C14H22N2O3
SMILES:   O=C1NC(=O)N(C=C1C(=O)C)C(CCCCCC)C
InChI:   InChI=1/C14H22N2O3/c1-4-5-6-7-8-10(2)16-9-12(11(3)17)13(18)15-14(16)19/h9-10H,4-8H2,1-3H3,(H,15,18,19)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -3.57243  SlogP: 2.37  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113888  Sterimol/B1: 3.32007  Sterimol/B2: 3.95984  Sterimol/B3: 4.17075
  Sterimol/B4: 7.78952  Sterimol/L: 14.8628 
 
 Surface and Volume Properties
  Accessible surface: 524.03  Positive charged surface: 361.119  Negative charged surface: 162.911  Volume: 268.625
  Hydrophobic surface: 351.273  Hydrophilic surface: 172.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.