MMsINC Database Search


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MMsINC code: MMs00996680

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1ccccc1C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9099 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.7315	SlogP: 3.92471	Reactive groups: 0

Topological Properties
Globularity: 0.0314545	Sterimol/B1: 2.48634	Sterimol/B2: 3.83061	Sterimol/B3: 4.77723
Sterimol/B4: 4.91584	Sterimol/L: 20.248

Surface and Volume Properties
Accessible surface: 610.586	Positive charged surface: 363.279	Negative charged surface: 247.307	Volume: 315.875
Hydrophobic surface: 530.868	Hydrophilic surface: 79.718

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.