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IBS-ZINC01775446

 MMsINC code: MMs01774104
Type: Neutral
Formula: C24H24N2O6
SMILES:   O(C(=O)c1cc(Nc2c3cc(ccc3ncc2C(OCC)=O)C(OC)=O)ccc1)CCC
InChI:   InChI=1/C24H24N2O6/c1-4-11-32-23(28)15-7-6-8-17(12-15)26-21-18-13-16(22(27)30-3)9-10-20(18)25-14-19(21)24(29)31-5-2/h6-10,12-14H,4-5,11H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.464 g/mol  logS: -5.59512  SlogP: 4.5085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557465  Sterimol/B1: 3.48792  Sterimol/B2: 4.52864  Sterimol/B3: 8.51313
  Sterimol/B4: 9.53815  Sterimol/L: 18.4273 
 
 Surface and Volume Properties
  Accessible surface: 765.525  Positive charged surface: 538.82  Negative charged surface: 223.823  Volume: 414.125
  Hydrophobic surface: 581.867  Hydrophilic surface: 183.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.