MMsINC Database Search


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

MMsINC code: MMs01439986

Type: Neutral
Formula: C₂₀H₁₉N₃O₅

SMILES:

O=C1N(CC(OCC(=O)Nc2ccc(N(C)C)cc2)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H19N3O5/c1-22(2)14-9-7-13(8-10-14)21-17(24)12-28-18(25)11-23-19(26)15-5-3-4-6-16(15)20(23)27/h3-10H,11-12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8048 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -4.26674	SlogP: 1.5305	Reactive groups: 1

Topological Properties
Globularity: 0.0212609	Sterimol/B1: 2.1244	Sterimol/B2: 3.72077	Sterimol/B3: 3.79228
Sterimol/B4: 5.94017	Sterimol/L: 22.3149

Surface and Volume Properties
Accessible surface: 667.526	Positive charged surface: 433.444	Negative charged surface: 234.082	Volume: 348.5
Hydrophobic surface: 501.128	Hydrophilic surface: 166.398

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.