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PUBCHEM-ZINC05554756

 MMsINC code: MMs03305580
Type: Neutral
Formula: C26H38N2O2
SMILES:   O(C(CN1CCN(CC1)CCC(O)c1ccc(cc1)CCCC)c1ccccc1)C
InChI:   InChI=1/C26H38N2O2/c1-3-4-8-22-11-13-23(14-12-22)25(29)15-16-27-17-19-28(20-18-27)21-26(30-2)24-9-6-5-7-10-24/h5-7,9-14,25-26,29H,3-4,8,15-21H2,1-2H3/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.602 g/mol  logS: -5.23241  SlogP: 4.64897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402395  Sterimol/B1: 3.70801  Sterimol/B2: 3.94258  Sterimol/B3: 5.09083
  Sterimol/B4: 6.58474  Sterimol/L: 24.6544 
 
 Surface and Volume Properties
  Accessible surface: 791.078  Positive charged surface: 591.229  Negative charged surface: 199.849  Volume: 445.875
  Hydrophobic surface: 725.063  Hydrophilic surface: 66.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03305581
PUBCHEM-ZINC05554756