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CHEMBLOCK-ZINC04364683

 MMsINC code: MMs00549535
Type: Neutral
Formula: C26H33NO2
SMILES:   O(C(CCN1CCCCC1)c1ccccc1)C(=O)C1(CCCC1)c1ccccc1
InChI:   InChI=1/C26H33NO2/c28-25(26(17-8-9-18-26)23-14-6-2-7-15-23)29-24(22-12-4-1-5-13-22)16-21-27-19-10-3-11-20-27/h1-2,4-7,12-15,24H,3,8-11,16-21H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.555 g/mol  logS: -5.78173  SlogP: 5.7544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227207  Sterimol/B1: 2.45713  Sterimol/B2: 3.84226  Sterimol/B3: 5.82173
  Sterimol/B4: 11.0376  Sterimol/L: 15.0146 
 
 Surface and Volume Properties
  Accessible surface: 681.347  Positive charged surface: 466.474  Negative charged surface: 214.873  Volume: 413.125
  Hydrophobic surface: 663.505  Hydrophilic surface: 17.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00549536
CHEMBLOCK-ZINC04364683