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PUBCHEM-ZINC04600176

 MMsINC code: MMs03140247
Type: Neutral
Formula: C18H33N3O3
SMILES:   O=C(NC1CCCCCCCCCCC1)CCC(=O)NCC(=O)N
InChI:   InChI=1/C18H33N3O3/c19-16(22)14-20-17(23)12-13-18(24)21-15-10-8-6-4-2-1-3-5-7-9-11-15/h15H,1-14H2,(H2,19,22)(H,20,23)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.48 g/mol  logS: -4.54054  SlogP: 2.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151937  Sterimol/B1: 2.57443  Sterimol/B2: 5.04492  Sterimol/B3: 5.046
  Sterimol/B4: 7.29276  Sterimol/L: 16.9526 
 
 Surface and Volume Properties
  Accessible surface: 617.692  Positive charged surface: 454.049  Negative charged surface: 163.643  Volume: 348.25
  Hydrophobic surface: 427.693  Hydrophilic surface: 189.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.