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MMsINC code: MMs01893832

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(C)c1ccc(cc1COc1ncccc1)\C=N\Nc1ccccc1C(O)=O

InChI:

InChI=1/C21H19N3O4/c1-27-19-10-9-15(12-16(19)14-28-20-8-4-5-11-22-20)13-23-24-18-7-3-2-6-17(18)21(25)26/h2-13,24H,14H2,1H3,(H,25,26)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7329 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -3.89809	SlogP: 4.0798	Reactive groups: 0

Topological Properties
Globularity: 0.00324046	Sterimol/B1: 2.08661	Sterimol/B2: 2.37795	Sterimol/B3: 2.45275
Sterimol/B4: 10.7032	Sterimol/L: 19.7838

Surface and Volume Properties
Accessible surface: 681.677	Positive charged surface: 448.665	Negative charged surface: 233.012	Volume: 356.875
Hydrophobic surface: 535.733	Hydrophilic surface: 145.944

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01893833
IBS-ZINC04792834