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IBS-ZINC00844121

MMsINC code: MMs01758179

Type: Neutral
Formula: C23H20N2O3
SMILES:   OC(CC(=O)CC(O)c1nc2c(cc1)cccc2)c1nc2c(cc1)cccc2
InChI:   InChI=1/C23H20N2O3/c26-17(13-22(27)20-11-9-15-5-1-3-7-18(15)24-20)14-23(28)21-12-10-16-6-2-4-8-19(16)25-21/h1-12,22-23,27-28H,13-14H2/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -4.29937  SlogP: 4.0903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0722024  Sterimol/B1: 2.31714  Sterimol/B2: 3.36936  Sterimol/B3: 4.60237
  Sterimol/B4: 6.38373  Sterimol/L: 20.0018 
 
 Surface and Volume Properties
  Accessible surface: 653.905  Positive charged surface: 372.914  Negative charged surface: 270.525  Volume: 358.5
  Hydrophobic surface: 540.168  Hydrophilic surface: 113.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.