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CHEMDIV-ZINC06727328

 MMsINC code: MMs01002475
Type: Neutral
Formula: C26H37NO2
SMILES:   O(CCCCC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C26H37NO2/c1-3-4-11-20-29-24-16-14-23(15-17-24)26(2,28)25(22-12-7-5-8-13-22)21-27-18-9-6-10-19-27/h5,7-8,12-17,25,28H,3-4,6,9-11,18-21H2,1-2H3/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.587 g/mol  logS: -5.44888  SlogP: 6.0443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103198  Sterimol/B1: 2.8124  Sterimol/B2: 4.01902  Sterimol/B3: 6.47607
  Sterimol/B4: 7.77535  Sterimol/L: 20.3526 
 
 Surface and Volume Properties
  Accessible surface: 723.051  Positive charged surface: 534.107  Negative charged surface: 188.944  Volume: 429.875
  Hydrophobic surface: 657.318  Hydrophilic surface: 65.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01002476
CHEMDIV-ZINC06727328