MMsINC Database Search


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

MMsINC code: MMs01477343

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(OCC(=O)NCCC(C)C)=O

InChI:

InChI=1/C17H21N3O5/c1-11(2)7-8-18-14(21)10-25-15(22)9-20-17(24)13-6-4-3-5-12(13)16(23)19-20/h3-6,11H,7-10H2,1-2H3,(H,18,21)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2753 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.97207	SlogP: 0.4927	Reactive groups: 1

Topological Properties
Globularity: 0.0341578	Sterimol/B1: 2.94082	Sterimol/B2: 3.34352	Sterimol/B3: 4.3505
Sterimol/B4: 5.5469	Sterimol/L: 21.3193

Surface and Volume Properties
Accessible surface: 631.688	Positive charged surface: 410.574	Negative charged surface: 221.114	Volume: 323.5
Hydrophobic surface: 395.226	Hydrophilic surface: 236.462

Pharmacophoric Properties
Hydrogen bond donors: 2	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.