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MMsINC code: MMs00885468

Type: Tautomer
Formula: C₂₆H₂₂N₄O

SMILES:

O(CC)c1ccc(-n2cc(c3c2ncnc3Nc2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C26H22N4O/c1-2-31-22-15-13-21(14-16-22)30-17-23(19-9-5-3-6-10-19)24-25(27-18-28-26(24)30)29-20-11-7-4-8-12-20/h3-18H,2H2,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.792 kcal/mol

Physical Properties
Molecular Weight: 406.489 g/mol	logS: -8.26812	SlogP: 6.2298	Reactive groups: 0

Topological Properties
Globularity: 0.0342163	Sterimol/B1: 2.8369	Sterimol/B2: 3.80047	Sterimol/B3: 5.07229
Sterimol/B4: 7.48518	Sterimol/L: 19.8666

Surface and Volume Properties
Accessible surface: 710.754	Positive charged surface: 436.284	Negative charged surface: 269.139	Volume: 403.5
Hydrophobic surface: 622.805	Hydrophilic surface: 87.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00885467
CHEMDIV-ZINC02715192