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MMsINC code: MMs00200770

Type: Neutral
Formula: C₂₆H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(\N=C\c3c4c(ccc3O)cccc4)c(OC)cc1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.146 kcal/mol

Physical Properties
Molecular Weight: 408.457 g/mol	logS: -8.66552	SlogP: 6.42122	Reactive groups: 0

Topological Properties
Globularity: 0.0464507	Sterimol/B1: 3.77784	Sterimol/B2: 3.98282	Sterimol/B3: 4.56565
Sterimol/B4: 9.21609	Sterimol/L: 18.8538

Surface and Volume Properties
Accessible surface: 718.68	Positive charged surface: 445.54	Negative charged surface: 261.755	Volume: 395
Hydrophobic surface: 627.302	Hydrophilic surface: 91.378

Pharmacophoric Properties
Hydrogen bond donors: 1	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.