MMsINC Database Search


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MMsINC code: MMs01540514

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

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

InChI:

InChI=1/C19H21N3O4/c1-19(15-9-5-7-13-6-3-4-8-14(13)15)17(24)22(18(25)21-19)12-16(23)20-10-11-26-2/h3-9H,10-12H2,1-2H3,(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)=87.4732 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -4.32269	SlogP: 1.6809	Reactive groups: 0

Topological Properties
Globularity: 0.143515	Sterimol/B1: 2.79296	Sterimol/B2: 3.44558	Sterimol/B3: 6.75436
Sterimol/B4: 7.49952	Sterimol/L: 15.5449

Surface and Volume Properties
Accessible surface: 609.958	Positive charged surface: 413.927	Negative charged surface: 188.38	Volume: 332.625
Hydrophobic surface: 464.367	Hydrophilic surface: 145.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.