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PUBCHEM-ZINC04760044

 MMsINC code: MMs03166917
Type: Neutral
Formula: C26H40N2O2
SMILES:   Oc1ccccc1CNCCCCCCCCCCCCNCc1ccccc1O
InChI:   InChI=1/C26H40N2O2/c29-25-17-11-9-15-23(25)21-27-19-13-7-5-3-1-2-4-6-8-14-20-28-22-24-16-10-12-18-26(24)30/h9-12,15-18,27-30H,1-8,13-14,19-22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.618 g/mol  logS: -5.83472  SlogP: 6.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145642  Sterimol/B1: 2.5251  Sterimol/B2: 2.68521  Sterimol/B3: 4.30244
  Sterimol/B4: 5.25829  Sterimol/L: 30.4876 
 
 Surface and Volume Properties
  Accessible surface: 865.868  Positive charged surface: 645.584  Negative charged surface: 220.284  Volume: 455
  Hydrophobic surface: 749.203  Hydrophilic surface: 116.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03166918
PUBCHEM-ZINC04760044