MMsINC Database Search


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MMsINC code: MMs02798728

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(C)c1ccccc1C(=O)Nc1ccc(nc1)NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C21H19N3O4/c1-27-16-7-5-6-14(12-16)20(25)24-19-11-10-15(13-22-19)23-21(26)17-8-3-4-9-18(17)28-2/h3-13H,1-2H3,(H,23,26)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.367 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -4.47874	SlogP: 3.6034	Reactive groups: 0

Topological Properties
Globularity: 0.0144992	Sterimol/B1: 2.46793	Sterimol/B2: 3.88439	Sterimol/B3: 3.97704
Sterimol/B4: 5.932	Sterimol/L: 21.8644

Surface and Volume Properties
Accessible surface: 657.668	Positive charged surface: 446.946	Negative charged surface: 210.722	Volume: 353.25
Hydrophobic surface: 558.172	Hydrophilic surface: 99.496

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.