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IBS-ZINC04085323

 MMsINC code: MMs01879547
Type: Neutral
Formula: C24H24N2O4
SMILES:   O1c2c(ccc(OC(C(=O)NCCc3c4c([nH]c3)cccc4)C)c2)C(=CC1=O)CC
InChI:   InChI=1/C24H24N2O4/c1-3-16-12-23(27)30-22-13-18(8-9-20(16)22)29-15(2)24(28)25-11-10-17-14-26-21-7-5-4-6-19(17)21/h4-9,12-15,26H,3,10-11H2,1-2H3,(H,25,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -6.28605  SlogP: 4.00647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399603  Sterimol/B1: 2.42649  Sterimol/B2: 3.4199  Sterimol/B3: 4.06908
  Sterimol/B4: 6.44663  Sterimol/L: 21.8057 
 
 Surface and Volume Properties
  Accessible surface: 709.115  Positive charged surface: 420.575  Negative charged surface: 284.536  Volume: 391.75
  Hydrophobic surface: 506.787  Hydrophilic surface: 202.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.