MMsINC Database Search


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MMsINC code: MMs02193356

Type: Neutral
Formula: C₂₃H₁₉N₃O₆

SMILES:

O(C(=O)c1ccc(NC(=O)c2nc(ccc2)C(=O)Nc2ccc(cc2)C(OC)=O)cc1)C

InChI:

InChI=1/C23H19N3O6/c1-31-22(29)14-6-10-16(11-7-14)24-20(27)18-4-3-5-19(26-18)21(28)25-17-12-8-15(9-13-17)23(30)32-2/h3-13H,1-2H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.523 kcal/mol

Physical Properties
Molecular Weight: 433.42 g/mol	logS: -5.13602	SlogP: 3.1594	Reactive groups: 0

Topological Properties
Globularity: 0.0127338	Sterimol/B1: 2.47128	Sterimol/B2: 2.63153	Sterimol/B3: 2.94294
Sterimol/B4: 11.5621	Sterimol/L: 21.6742

Surface and Volume Properties
Accessible surface: 739.719	Positive charged surface: 467.947	Negative charged surface: 271.772	Volume: 395.375
Hydrophobic surface: 560.852	Hydrophilic surface: 178.867

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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Ions/Tautomers related molecules: no related molecules available.