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AURORAFEINCHEMIE-ZINC04037641

 MMsINC code: MMs00463778
Type: Neutral
Formula: C24H28N2O4
SMILES:   O1CCC2(Oc3c(C4N2N=C(C4)c2ccc(OC)cc2OC)cccc3)CC1(C)C
InChI:   InChI=1/C24H28N2O4/c1-23(2)15-24(11-12-29-23)26-20(18-7-5-6-8-21(18)30-24)14-19(25-26)17-10-9-16(27-3)13-22(17)28-4/h5-10,13,20H,11-12,14-15H2,1-4H3/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.06147  SlogP: 4.6281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140292  Sterimol/B1: 2.2046  Sterimol/B2: 2.38137  Sterimol/B3: 6.02402
  Sterimol/B4: 9.74162  Sterimol/L: 15.9184 
 
 Surface and Volume Properties
  Accessible surface: 637.718  Positive charged surface: 470.359  Negative charged surface: 167.358  Volume: 395.625
  Hydrophobic surface: 579.222  Hydrophilic surface: 58.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.