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MMsINC code: MMs01113702

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O(C(C(O)=O)C)c1ccc(cc1)\C=N\NC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H18N2O4/c1-14(21(25)26)27-19-10-6-15(7-11-19)13-22-23-20(24)18-9-8-16-4-2-3-5-17(16)12-18/h2-14H,1H3,(H,23,24)(H,25,26)/b22-13+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.648 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.78946	SlogP: 3.4556	Reactive groups: 0

Topological Properties
Globularity: 0.00834445	Sterimol/B1: 2.19828	Sterimol/B2: 3.53786	Sterimol/B3: 4.00578
Sterimol/B4: 4.76674	Sterimol/L: 22.9133

Surface and Volume Properties
Accessible surface: 643.96	Positive charged surface: 353.166	Negative charged surface: 281.077	Volume: 342.375
Hydrophobic surface: 448.628	Hydrophilic surface: 195.332

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01113703
CHEMSTAR-ZINC04509016