MMsINC Database Search


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MMsINC code: MMs01812656

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)N(CC)CC)-c1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-3-22(4-2)19(23)16-13-9-8-12-15(16)18-20-17(21-24-18)14-10-6-5-7-11-14/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5264 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -6.73213	SlogP: 3.8856	Reactive groups: 0

Topological Properties
Globularity: 0.0730982	Sterimol/B1: 2.46737	Sterimol/B2: 2.56653	Sterimol/B3: 5.66022
Sterimol/B4: 9.15986	Sterimol/L: 15.8897

Surface and Volume Properties
Accessible surface: 578.128	Positive charged surface: 344.799	Negative charged surface: 233.33	Volume: 317.25
Hydrophobic surface: 472.146	Hydrophilic surface: 105.982

Pharmacophoric Properties
Hydrogen bond donors: 0	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.