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NCID-ZINC04692093

MMsINC code: MMs02393717

Type: Neutral
Formula: C26H37NO2
SMILES:   O(C)c1ccc(cc1)C(C(CC)c1ccc(cc1)C(O)CN1CCCCC1)CC
InChI:   InChI=1/C26H37NO2/c1-4-24(25(5-2)21-13-15-23(29-3)16-14-21)20-9-11-22(12-10-20)26(28)19-27-17-7-6-8-18-27/h9-16,24-26,28H,4-8,17-19H2,1-3H3/t24-,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.587 g/mol  logS: -6.4105  SlogP: 5.9974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535483  Sterimol/B1: 2.34182  Sterimol/B2: 3.80761  Sterimol/B3: 3.86967
  Sterimol/B4: 8.40314  Sterimol/L: 22.5676 
 
 Surface and Volume Properties
  Accessible surface: 729.958  Positive charged surface: 550.666  Negative charged surface: 179.292  Volume: 429.125
  Hydrophobic surface: 637.652  Hydrophilic surface: 92.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02393718
NCID-ZINC04692093