MMsINC Database Search


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

MMsINC code: MMs01870073

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O=C1N(CCCC(=O)N2CCCC2C(O)=O)C(=O)Nc2c1cccc2

InChI:

InChI=1/C17H19N3O5/c21-14(19-9-3-7-13(19)16(23)24)8-4-10-20-15(22)11-5-1-2-6-12(11)18-17(20)25/h1-2,5-6,13H,3-4,7-10H2,(H,18,25)(H,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3315 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -2.5304	SlogP: 1.5301	Reactive groups: 0

Topological Properties
Globularity: 0.0644425	Sterimol/B1: 2.23927	Sterimol/B2: 3.16147	Sterimol/B3: 5.57712
Sterimol/B4: 5.7382	Sterimol/L: 17.7191

Surface and Volume Properties
Accessible surface: 582.968	Positive charged surface: 376.505	Negative charged surface: 206.463	Volume: 309.5
Hydrophobic surface: 384.784	Hydrophilic surface: 198.184

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01870074
IBS-ZINC02726694