MMsINC Database Search


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

MMsINC code: MMs00352349

Type: Ionized
Formula: C₁₃H₁₇N₂O₃-

SMILES:

O=C(NCCCCCCC(=O)[O-])c1cccnc1

InChI:

InChI=1/C13H18N2O3/c16-12(17)7-3-1-2-4-9-15-13(18)11-6-5-8-14-10-11/h5-6,8,10H,1-4,7,9H2,(H,15,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5395 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -1.53161	SlogP: 0.5118	Reactive groups: 0

Topological Properties
Globularity: 0.015677	Sterimol/B1: 2.29088	Sterimol/B2: 2.74122	Sterimol/B3: 3.74707
Sterimol/B4: 3.90664	Sterimol/L: 18.7781

Surface and Volume Properties
Accessible surface: 518.018	Positive charged surface: 351.959	Negative charged surface: 166.058	Volume: 248.625
Hydrophobic surface: 353.527	Hydrophilic surface: 164.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00352348
ASINEX-ZINC04559796