MMsINC Database Search


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MMsINC code: MMs03107897

Type: Neutral
Formula: C₂₆H₂₀N₂O₄

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)c1ccc(cc1)\C=N\NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C26H20N2O4/c1-31-21-15-11-20(12-16-21)25(29)28-27-17-18-9-13-22(14-10-18)32-26(30)24-8-4-6-19-5-2-3-7-23(19)24/h2-17H,1H3,(H,28,29)/b27-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.65 kcal/mol

Physical Properties
Molecular Weight: 424.456 g/mol	logS: -7.58047	SlogP: 4.8315	Reactive groups: 0

Topological Properties
Globularity: 0.0266871	Sterimol/B1: 3.33783	Sterimol/B2: 3.94612	Sterimol/B3: 4.72365
Sterimol/B4: 5.7092	Sterimol/L: 24.9777

Surface and Volume Properties
Accessible surface: 757.861	Positive charged surface: 434.13	Negative charged surface: 311.325	Volume: 405
Hydrophobic surface: 646.95	Hydrophilic surface: 110.911

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.