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IBS-ZINC04857437

 MMsINC code: MMs01901706
Type: Neutral
Formula: C24H22N2O3
SMILES:   O1c2c(cc(OC)cc2)C2N(N=C(C2)c2ccccc2)C1c1ccc(OC)cc1
InChI:   InChI=1/C24H22N2O3/c1-27-18-10-8-17(9-11-18)24-26-22(15-21(25-26)16-6-4-3-5-7-16)20-14-19(28-2)12-13-23(20)29-24/h3-14,22,24H,15H2,1-2H3/t22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -5.3047  SlogP: 5.1371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135442  Sterimol/B1: 2.2777  Sterimol/B2: 2.28707  Sterimol/B3: 5.83397
  Sterimol/B4: 12.5662  Sterimol/L: 16.3579 
 
 Surface and Volume Properties
  Accessible surface: 660.751  Positive charged surface: 447.428  Negative charged surface: 213.323  Volume: 374.75
  Hydrophobic surface: 614.998  Hydrophilic surface: 45.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.