MMsINC Database Search


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MMsINC code: MMs02173394

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCc2c(noc2C)-c2ccccc2)c1C

InChI:

InChI=1/C22H19N3O3/c1-14-18(20(24-27-14)16-9-5-3-6-10-16)13-23-22(26)19-15(2)28-25-21(19)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5598 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.00875	SlogP: 4.80984	Reactive groups: 0

Topological Properties
Globularity: 0.118835	Sterimol/B1: 2.67482	Sterimol/B2: 3.43891	Sterimol/B3: 4.13125
Sterimol/B4: 10.2105	Sterimol/L: 13.5259

Surface and Volume Properties
Accessible surface: 594.499	Positive charged surface: 293.763	Negative charged surface: 300.736	Volume: 355.75
Hydrophobic surface: 498.794	Hydrophilic surface: 95.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.