MMsINC Database Search


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MMsINC code: MMs01078696

Type: Tautomer
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)\C=N/NC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C20H18N2O4/c1-25-18-8-7-13(9-19(18)26-2)12-21-22-20(24)16-10-14-5-3-4-6-15(14)11-17(16)23/h3-12,23H,1-2H3,(H,22,24)/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.239 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.15484	SlogP: 3.3265	Reactive groups: 0

Topological Properties
Globularity: 0.0629397	Sterimol/B1: 2.47085	Sterimol/B2: 2.49448	Sterimol/B3: 5.12139
Sterimol/B4: 8.8431	Sterimol/L: 16.6664

Surface and Volume Properties
Accessible surface: 601.987	Positive charged surface: 396.818	Negative charged surface: 193.239	Volume: 329.75
Hydrophobic surface: 465.46	Hydrophilic surface: 136.527

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01078695
CHEMSTAR-ZINC01497171