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PUBCHEM-ZINC05700269

 MMsINC code: MMs03352921
Type: Neutral
Formula: C23H33NO3
SMILES:   O(C(=O)C(C1CCCCC1)c1ccccc1)C1CC2N(C(CC2OC)C1)C
InChI:   InChI=1/C23H33NO3/c1-24-18-13-19(15-20(24)21(14-18)26-2)27-23(25)22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3,5-6,9-10,17-22H,4,7-8,11-15H2,1-2H3/t18-,19-,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.521 g/mol  logS: -5.44743  SlogP: 4.1438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160057  Sterimol/B1: 2.80177  Sterimol/B2: 5.15757  Sterimol/B3: 5.88283
  Sterimol/B4: 6.08703  Sterimol/L: 14.1879 
 
 Surface and Volume Properties
  Accessible surface: 596.002  Positive charged surface: 461.388  Negative charged surface: 134.614  Volume: 378.5
  Hydrophobic surface: 578.923  Hydrophilic surface: 17.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03352922
PUBCHEM-ZINC05700269