MMsINC Database Search


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MMsINC code: MMs02629943

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1cc(OC)ccc1\C=N\NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C17H18N2O4/c1-21-14-6-4-5-12(9-14)17(20)19-18-11-13-7-8-15(22-2)10-16(13)23-3/h4-11H,1-3H3,(H,19,20)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.186 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.68929	SlogP: 2.4763	Reactive groups: 0

Topological Properties
Globularity: 0.00443678	Sterimol/B1: 2.37359	Sterimol/B2: 2.3851	Sterimol/B3: 4.27739
Sterimol/B4: 5.26436	Sterimol/L: 20.3813

Surface and Volume Properties
Accessible surface: 583.488	Positive charged surface: 429.412	Negative charged surface: 154.076	Volume: 302.5
Hydrophobic surface: 497.394	Hydrophilic surface: 86.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.