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PUBCHEM-ZINC05820619

 MMsINC code: MMs03399588
Type: Neutral
Formula: C26H40N2O2
SMILES:   Oc1ccc(cc1)C(NCCCCCC)C(NCCCCCC)c1ccc(O)cc1
InChI:   InChI=1/C26H40N2O2/c1-3-5-7-9-19-27-25(21-11-15-23(29)16-12-21)26(28-20-10-8-6-4-2)22-13-17-24(30)18-14-22/h11-18,25-30H,3-10,19-20H2,1-2H3/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.618 g/mol  logS: -6.0856  SlogP: 6.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132499  Sterimol/B1: 2.64715  Sterimol/B2: 5.7118  Sterimol/B3: 6.2779
  Sterimol/B4: 7.79627  Sterimol/L: 22.8837 
 
 Surface and Volume Properties
  Accessible surface: 802.715  Positive charged surface: 606.781  Negative charged surface: 195.934  Volume: 449.875
  Hydrophobic surface: 647.973  Hydrophilic surface: 154.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03399589
PUBCHEM-ZINC05820619