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IBS-ZINC05185582

 MMsINC code: MMs01928279
Type: Neutral
Formula: C24H34N2O4
SMILES:   O1c2cc(ccc2OC1)C1N(CCC2(O)C1CCCC2)CC(=O)NC1CCCCC1
InChI:   InChI=1/C24H34N2O4/c27-22(25-18-6-2-1-3-7-18)15-26-13-12-24(28)11-5-4-8-19(24)23(26)17-9-10-20-21(14-17)30-16-29-20/h9-10,14,18-19,23,28H,1-8,11-13,15-16H2,(H,25,27)/t19-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -4.34891  SlogP: 3.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852901  Sterimol/B1: 2.49154  Sterimol/B2: 4.97712  Sterimol/B3: 6.1877
  Sterimol/B4: 7.28817  Sterimol/L: 16.7524 
 
 Surface and Volume Properties
  Accessible surface: 674.443  Positive charged surface: 520.135  Negative charged surface: 154.308  Volume: 405.25
  Hydrophobic surface: 552.623  Hydrophilic surface: 121.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01928280
IBS-ZINC05185582