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MMsINC code: MMs00537068

Type: Neutral
Formula: C₂₆H₂₀N₂O₃

SMILES:

o1c2cc(C)c(cc2nc1-c1cc(\N=C\c2c3c(ccc2O)cccc3)ccc1O)C

InChI:

InChI=1/C26H20N2O3/c1-15-11-22-25(12-16(15)2)31-26(28-22)20-13-18(8-10-23(20)29)27-14-21-19-6-4-3-5-17(19)7-9-24(21)30/h3-14,29-30H,1-2H3/b27-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.542 kcal/mol

Physical Properties
Molecular Weight: 408.457 g/mol	logS: -8.72711	SlogP: 6.42664	Reactive groups: 0

Topological Properties
Globularity: 0.03014	Sterimol/B1: 2.35314	Sterimol/B2: 3.24072	Sterimol/B3: 4.20981
Sterimol/B4: 8.34939	Sterimol/L: 20.913

Surface and Volume Properties
Accessible surface: 705.861	Positive charged surface: 408.996	Negative charged surface: 284.911	Volume: 392
Hydrophobic surface: 580.659	Hydrophilic surface: 125.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.