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PUBCHEM-ZINC04120294

 MMsINC code: MMs03092848
Type: Neutral
Formula: C18H26N2O3
SMILES:   O=C1N(CCC(=O)N(CCC)CCC)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C18H26N2O3/c1-3-8-19(9-4-2)14(21)7-10-20-17(22)15-12-5-6-13(11-12)16(15)18(20)23/h5-6,12-13,15-16H,3-4,7-11H2,1-2H3/t12-,13+,15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -1.54437  SlogP: 1.8322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735968  Sterimol/B1: 2.48277  Sterimol/B2: 3.51496  Sterimol/B3: 5.02797
  Sterimol/B4: 7.4496  Sterimol/L: 16.6968 
 
 Surface and Volume Properties
  Accessible surface: 594.378  Positive charged surface: 414.322  Negative charged surface: 180.056  Volume: 320
  Hydrophobic surface: 423.114  Hydrophilic surface: 171.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.