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PUBCHEM-ZINC03689226

 MMsINC code: MMs03042952
Type: Neutral
Formula: C26H36N2O2
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cccc2C(CC)C)c1CCCCN
InChI:   InChI=1/C26H36N2O2/c1-5-18(4)20-12-10-13-22-21(11-8-9-16-27)25(28-26(20)22)19-14-15-23(29-6-2)24(17-19)30-7-3/h10,12-15,17-18,28H,5-9,11,16,27H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.586 g/mol  logS: -6.6612  SlogP: 6.42717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153173  Sterimol/B1: 3.20208  Sterimol/B2: 3.96657  Sterimol/B3: 6.35788
  Sterimol/B4: 10.6329  Sterimol/L: 17.3281 
 
 Surface and Volume Properties
  Accessible surface: 784.134  Positive charged surface: 578.82  Negative charged surface: 201.035  Volume: 436.125
  Hydrophobic surface: 604.728  Hydrophilic surface: 179.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03042953
PUBCHEM-ZINC03689226