MMsINC Database Search


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MMsINC code: MMs00966365

Type: Neutral
Formula: C₂₃H₁₉N₃O₅

SMILES:

O=C1N(C(Nc2cc(cc(c2)C(OC)=O)C(OC)=O)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C23H19N3O5/c1-30-22(28)14-11-15(23(29)31-2)13-16(12-14)25-20-17-7-3-4-8-18(17)21(27)26(20)19-9-5-6-10-24-19/h3-13,20,25H,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.014 kcal/mol

Physical Properties
Molecular Weight: 417.421 g/mol	logS: -4.65939	SlogP: 3.5214	Reactive groups: 0

Topological Properties
Globularity: 0.25655	Sterimol/B1: 2.43357	Sterimol/B2: 2.46136	Sterimol/B3: 7.98121
Sterimol/B4: 10.1285	Sterimol/L: 16.5884

Surface and Volume Properties
Accessible surface: 677.632	Positive charged surface: 454.622	Negative charged surface: 223.01	Volume: 380.75
Hydrophobic surface: 531.738	Hydrophilic surface: 145.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.