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CHEMDIV-ZINC06744329

 MMsINC code: MMs01008646
Type: Neutral
Formula: C26H37NO2
SMILES:   O(C)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CCC(C)C
InChI:   InChI=1/C26H37NO2/c1-21(2)16-17-26(28,23-12-14-24(29-3)15-13-23)25(22-10-6-4-7-11-22)20-27-18-8-5-9-19-27/h4,6-7,10-15,21,25,28H,5,8-9,16-20H2,1-3H3/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.587 g/mol  logS: -5.63689  SlogP: 5.9002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205041  Sterimol/B1: 2.44421  Sterimol/B2: 4.80296  Sterimol/B3: 4.90586
  Sterimol/B4: 11.2092  Sterimol/L: 15.2516 
 
 Surface and Volume Properties
  Accessible surface: 698.441  Positive charged surface: 535.113  Negative charged surface: 163.328  Volume: 427.375
  Hydrophobic surface: 633.077  Hydrophilic surface: 65.364
 
 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


MMs01008647
CHEMDIV-ZINC06744329