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PUBCHEM-ZINC03685979

 MMsINC code: MMs03041358
Type: Neutral
Formula: C26H36N2O2
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(cc2)CCCC)c1CCCCN
InChI:   InChI=1/C26H36N2O2/c1-4-7-10-19-12-14-23-22(17-19)21(11-8-9-16-27)26(28-23)20-13-15-24(29-5-2)25(18-20)30-6-3/h12-15,17-18,28H,4-11,16,27H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.586 g/mol  logS: -6.97465  SlogP: 6.25624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123949  Sterimol/B1: 3.09401  Sterimol/B2: 6.35272  Sterimol/B3: 6.94794
  Sterimol/B4: 7.1634  Sterimol/L: 20.732 
 
 Surface and Volume Properties
  Accessible surface: 803.003  Positive charged surface: 596.024  Negative charged surface: 202.224  Volume: 439.625
  Hydrophobic surface: 632.135  Hydrophilic surface: 170.868
 
 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


MMs03041359
PUBCHEM-ZINC03685979