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IBS-ZINC02152877

 MMsINC code: MMs01796222
Type: Neutral
Formula: C23H34N2O4
SMILES:   O(C)c1cc(OC)ccc1C1N(CCC2(O)C1CCCC2)CC(=O)N1CCCC1
InChI:   InChI=1/C23H34N2O4/c1-28-17-8-9-18(20(15-17)29-2)22-19-7-3-4-10-23(19,27)11-14-25(22)16-21(26)24-12-5-6-13-24/h8-9,15,19,22,27H,3-7,10-14,16H2,1-2H3/t19-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=302.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.535 g/mol  logS: -3.46982  SlogP: 3.0898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2453  Sterimol/B1: 2.00657  Sterimol/B2: 2.51647  Sterimol/B3: 8.50721
  Sterimol/B4: 9.51474  Sterimol/L: 15.7554 
 
 Surface and Volume Properties
  Accessible surface: 664.721  Positive charged surface: 561.518  Negative charged surface: 103.204  Volume: 397.875
  Hydrophobic surface: 610.482  Hydrophilic surface: 54.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01796223
IBS-ZINC02152877