MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01456760

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O1CCN(CC1)C(=O)CN1C(=O)C(NC1=O)(C)c1ccccc1

InChI:

InChI=1/C16H19N3O4/c1-16(12-5-3-2-4-6-12)14(21)19(15(22)17-16)11-13(20)18-7-9-23-10-8-18/h2-6H,7-11H2,1H3,(H,17,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4058 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.48766	SlogP: 0.6239	Reactive groups: 0

Topological Properties
Globularity: 0.0976612	Sterimol/B1: 2.4197	Sterimol/B2: 3.13121	Sterimol/B3: 4.59904
Sterimol/B4: 7.21828	Sterimol/L: 14.3576

Surface and Volume Properties
Accessible surface: 542.595	Positive charged surface: 367.453	Negative charged surface: 175.142	Volume: 292.5
Hydrophobic surface: 404.165	Hydrophilic surface: 138.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.