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ASINEX-ZINC05019146

MMsINC code: MMs00437579

Type: Neutral
Formula: C18H28N2O3
SMILES:   O1CCN(CC1)CCCNCc1cc(OC)c(OCC=C)cc1
InChI:   InChI=1/C18H28N2O3/c1-3-11-23-17-6-5-16(14-18(17)21-2)15-19-7-4-8-20-9-12-22-13-10-20/h3,5-6,14,19H,1,4,7-13,15H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.1158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -2.11351  SlogP: 2.3383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505855  Sterimol/B1: 2.13776  Sterimol/B2: 2.53231  Sterimol/B3: 5.34609
  Sterimol/B4: 7.95293  Sterimol/L: 21.1816 
 
 Surface and Volume Properties
  Accessible surface: 655.401  Positive charged surface: 527.054  Negative charged surface: 128.347  Volume: 337.25
  Hydrophobic surface: 544.688  Hydrophilic surface: 110.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00437580
ASINEX-ZINC05019146