MMsINC Database Search


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MMsINC code: MMs02799360

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(C)c1ccccc1C(=O)Nc1ccc(nc1)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H19N3O4/c1-27-16-10-7-14(8-11-16)20(25)24-19-12-9-15(13-22-19)23-21(26)17-5-3-4-6-18(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)=132.794 kcal/mol

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

Topological Properties
Globularity: 0.0112814	Sterimol/B1: 3.05956	Sterimol/B2: 3.07429	Sterimol/B3: 3.98576
Sterimol/B4: 5.82734	Sterimol/L: 22.3146

Surface and Volume Properties
Accessible surface: 667.154	Positive charged surface: 450.022	Negative charged surface: 217.132	Volume: 353.75
Hydrophobic surface: 565.598	Hydrophilic surface: 101.556

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.