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MMsINC code: MMs00200768

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

o1c2c(nc1-c1ccc(OCC)cc1)cc(\N=C\c1cccc(OCC)c1O)cc2

InChI:

InChI=1/C24H22N2O4/c1-3-28-19-11-8-16(9-12-19)24-26-20-14-18(10-13-21(20)30-24)25-15-17-6-5-7-22(23(17)27)29-4-2/h5-15,27H,3-4H2,1-2H3/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.543 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -7.01852	SlogP: 5.7484	Reactive groups: 0

Topological Properties
Globularity: 0.0131713	Sterimol/B1: 2.92721	Sterimol/B2: 3.75043	Sterimol/B3: 3.78375
Sterimol/B4: 7.16615	Sterimol/L: 23.7733

Surface and Volume Properties
Accessible surface: 735.677	Positive charged surface: 481.694	Negative charged surface: 253.983	Volume: 388.875
Hydrophobic surface: 588.326	Hydrophilic surface: 147.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.