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IBS-ZINC04084371

 MMsINC code: MMs01879143
Type: Neutral
Formula: C24H24N2O4
SMILES:   O1c2c(ccc(OCC(=O)NCCc3c4c([nH]c3)cccc4)c2C)C(C)=C(C)C1=O
InChI:   InChI=1/C24H24N2O4/c1-14-15(2)24(28)30-23-16(3)21(9-8-18(14)23)29-13-22(27)25-11-10-17-12-26-20-7-5-4-6-19(17)20/h4-9,12,26H,10-11,13H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -5.62104  SlogP: 3.92639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035694  Sterimol/B1: 2.16154  Sterimol/B2: 4.24184  Sterimol/B3: 4.87307
  Sterimol/B4: 6.78995  Sterimol/L: 22.4759 
 
 Surface and Volume Properties
  Accessible surface: 717.258  Positive charged surface: 443.528  Negative charged surface: 268.327  Volume: 391.25
  Hydrophobic surface: 561.254  Hydrophilic surface: 156.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.