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PUBCHEM-ZINC03689366

 MMsINC code: MMs03043042
Type: Neutral
Formula: C26H36N2O2
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cccc2CCCC)c1CCCCN
InChI:   InChI=1/C26H36N2O2/c1-4-7-11-19-12-10-14-22-21(13-8-9-17-27)26(28-25(19)22)20-15-16-23(29-5-2)24(18-20)30-6-3/h10,12,14-16,18,28H,4-9,11,13,17,27H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.586 g/mol  logS: -6.6612  SlogP: 6.25624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160749  Sterimol/B1: 3.30883  Sterimol/B2: 4.3  Sterimol/B3: 5.43534
  Sterimol/B4: 10.2988  Sterimol/L: 17.1875 
 
 Surface and Volume Properties
  Accessible surface: 794.46  Positive charged surface: 588.226  Negative charged surface: 201.579  Volume: 441.125
  Hydrophobic surface: 636.453  Hydrophilic surface: 158.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03043043
PUBCHEM-ZINC03689366