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CHEMDIV-ZINC04584023

 MMsINC code: MMs00938465
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)=100.706 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: 0.151479  Sterimol/B1: 2.33258  Sterimol/B2: 3.72256  Sterimol/B3: 4.40386
  Sterimol/B4: 11.2114  Sterimol/L: 15.1755 
 
 Surface and Volume Properties
  Accessible surface: 715.143  Positive charged surface: 532.728  Negative charged surface: 182.415  Volume: 430.5
  Hydrophobic surface: 648.684  Hydrophilic surface: 66.459
 
 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


MMs00938466
CHEMDIV-ZINC04584023