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IBS-ZINC05185591

 MMsINC code: MMs01928283
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=229.771 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: 0.0966896  Sterimol/B1: 2.68287  Sterimol/B2: 5.35248  Sterimol/B3: 5.84786
  Sterimol/B4: 6.32663  Sterimol/L: 17.2241 
 
 Surface and Volume Properties
  Accessible surface: 670.048  Positive charged surface: 529.559  Negative charged surface: 140.489  Volume: 402.5
  Hydrophobic surface: 555.939  Hydrophilic surface: 114.109
 
 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


MMs01928284
IBS-ZINC05185591