MMsINC Database Search


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

MMsINC code: MMs00997179

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O1CCN(CC1)C1CC(=O)N(C1=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H19N3O4/c1-11(20)17-12-2-4-13(5-3-12)19-15(21)10-14(16(19)22)18-6-8-23-9-7-18/h2-5,14H,6-10H2,1H3,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.28 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.29787	SlogP: 0.6091	Reactive groups: 0

Topological Properties
Globularity: 0.0369375	Sterimol/B1: 3.35218	Sterimol/B2: 3.37466	Sterimol/B3: 3.4743
Sterimol/B4: 6.01207	Sterimol/L: 17.2056

Surface and Volume Properties
Accessible surface: 545.587	Positive charged surface: 380.52	Negative charged surface: 165.067	Volume: 291.375
Hydrophobic surface: 417.751	Hydrophilic surface: 127.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.