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PUBCHEM-ZINC03157528

MMsINC code: MMs03002758

Type: Neutral
Formula: C16H26N2O
SMILES:   O=C(N(CCCCC)CCCCC)c1cccnc1
InChI:   InChI=1/C16H26N2O/c1-3-5-7-12-18(13-8-6-4-2)16(19)15-10-9-11-17-14-15/h9-11,14H,3-8,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.4935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.397 g/mol  logS: -3.28572  SlogP: 3.9042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537615  Sterimol/B1: 2.93382  Sterimol/B2: 3.50092  Sterimol/B3: 4.65903
  Sterimol/B4: 7.25028  Sterimol/L: 15.1602 
 
 Surface and Volume Properties
  Accessible surface: 554.68  Positive charged surface: 422.222  Negative charged surface: 132.458  Volume: 291.625
  Hydrophobic surface: 464.812  Hydrophilic surface: 89.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.