MMsINC Database Search


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MMsINC code: MMs01523889

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)NC2CC2)C(=O)NC1(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H19N3O3/c1-19(15-8-4-6-12-5-2-3-7-14(12)15)17(24)22(18(25)21-19)11-16(23)20-13-9-10-13/h2-8,13H,9-11H2,1H3,(H,20,23)(H,21,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1785 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.73243	SlogP: 2.1969	Reactive groups: 0

Topological Properties
Globularity: 0.184396	Sterimol/B1: 2.65204	Sterimol/B2: 3.6227	Sterimol/B3: 6.32448
Sterimol/B4: 7.27349	Sterimol/L: 14.367

Surface and Volume Properties
Accessible surface: 573.38	Positive charged surface: 344.01	Negative charged surface: 221.719	Volume: 315.875
Hydrophobic surface: 391.717	Hydrophilic surface: 181.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.