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CHEMDIV-ZINC04584022

 MMsINC code: MMs00938463
Type: Neutral
Formula: C26H37NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CCCC
InChI:   InChI=1/C26H37NO2/c1-3-5-18-26(28,23-14-16-24(17-15-23)29-4-2)25(22-12-8-6-9-13-22)21-27-19-10-7-11-20-27/h6,8-9,12-17,25,28H,3-5,7,10-11,18-21H2,1-2H3/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.631 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: 0.128505  Sterimol/B1: 2.42233  Sterimol/B2: 3.69047  Sterimol/B3: 4.93938
  Sterimol/B4: 9.92556  Sterimol/L: 16.7795 
 
 Surface and Volume Properties
  Accessible surface: 686.984  Positive charged surface: 512.234  Negative charged surface: 174.75  Volume: 424.625
  Hydrophobic surface: 615.451  Hydrophilic surface: 71.533
 
 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


MMs00938464
CHEMDIV-ZINC04584022