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ENAMINE-ZINC05445453

 MMsINC code: MMs01614080
Type: Neutral
Formula: C24H22N2O3
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(OC)cc3OC)C1c1ccccc1)cccc2
InChI:   InChI=1/C24H22N2O3/c1-27-17-12-13-18(23(14-17)28-2)20-15-21-19-10-6-7-11-22(19)29-24(26(21)25-20)16-8-4-3-5-9-16/h3-14,21,24H,15H2,1-2H3/t21-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.273 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: 0.0565712  Sterimol/B1: 2.93443  Sterimol/B2: 4.14226  Sterimol/B3: 5.4307
  Sterimol/B4: 8.43982  Sterimol/L: 16.1691 
 
 Surface and Volume Properties
  Accessible surface: 638.008  Positive charged surface: 429.846  Negative charged surface: 208.162  Volume: 375.875
  Hydrophobic surface: 606.236  Hydrophilic surface: 31.772
 
 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.