MMsINC Database Search


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MMsINC code: MMs01955214

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NCC(C)C)-c1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-13(2)12-20-18(23)15-10-6-7-11-16(15)19-21-17(22-24-19)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0149 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -6.91445	SlogP: 3.7894	Reactive groups: 0

Topological Properties
Globularity: 0.0392764	Sterimol/B1: 2.38512	Sterimol/B2: 3.17561	Sterimol/B3: 4.05132
Sterimol/B4: 9.70792	Sterimol/L: 16.8109

Surface and Volume Properties
Accessible surface: 595.074	Positive charged surface: 353.592	Negative charged surface: 241.482	Volume: 317.625
Hydrophobic surface: 479.318	Hydrophilic surface: 115.756

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.