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PUBCHEM-ZINC04702932

 MMsINC code: MMs03160720
Type: Neutral
Formula: C18H26N2O2
SMILES:   O=C(N1CC(CC(C1)C)C)c1ccc(NC(=O)CCC)cc1
InChI:   InChI=1/C18H26N2O2/c1-4-5-17(21)19-16-8-6-15(7-9-16)18(22)20-11-13(2)10-14(3)12-20/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,19,21)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -3.50915  SlogP: 3.5433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674445  Sterimol/B1: 3.15072  Sterimol/B2: 4.45241  Sterimol/B3: 4.5754
  Sterimol/B4: 4.82461  Sterimol/L: 17.6262 
 
 Surface and Volume Properties
  Accessible surface: 583.27  Positive charged surface: 414.587  Negative charged surface: 168.683  Volume: 315.125
  Hydrophobic surface: 452.562  Hydrophilic surface: 130.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.