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PUBCHEM-ZINC05515671

 MMsINC code: MMs03294734
Type: Neutral
Formula: C16H24N2O2
SMILES:   OC(C(NC(=O)NC1CCCCC1)C)c1ccccc1
InChI:   InChI=1/C16H24N2O2/c1-12(15(19)13-8-4-2-5-9-13)17-16(20)18-14-10-6-3-7-11-14/h2,4-5,8-9,12,14-15,19H,3,6-7,10-11H2,1H3,(H2,17,18,20)/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -2.96804  SlogP: 2.8359  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0820331  Sterimol/B1: 2.02923  Sterimol/B2: 3.38988  Sterimol/B3: 3.58609
  Sterimol/B4: 8.65651  Sterimol/L: 14.4775 
 
 Surface and Volume Properties
  Accessible surface: 541.399  Positive charged surface: 367.95  Negative charged surface: 173.449  Volume: 286.125
  Hydrophobic surface: 449.424  Hydrophilic surface: 91.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.