MMsINC Database Search


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MMsINC code: MMs01966329

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)CN3CCOCC3)ccc1)cccc2

InChI:

InChI=1/C19H19N3O3/c23-18(13-22-8-10-24-11-9-22)20-15-5-3-4-14(12-15)19-21-16-6-1-2-7-17(16)25-19/h1-7,12H,8-11,13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.328 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.09201	SlogP: 2.7655	Reactive groups: 0

Topological Properties
Globularity: 0.0456042	Sterimol/B1: 3.40124	Sterimol/B2: 3.51281	Sterimol/B3: 4.13474
Sterimol/B4: 8.81672	Sterimol/L: 16.9408

Surface and Volume Properties
Accessible surface: 601.995	Positive charged surface: 422.281	Negative charged surface: 179.714	Volume: 321.125
Hydrophobic surface: 511.498	Hydrophilic surface: 90.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01966330
IBS-ZINC06703114