MMsINC Database Search


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

MMsINC code: MMs00919790

Type: Ionized
Formula: C₁₇H₂₂N₃O₄+

SMILES:

o1nc(cc1-c1ccc(O)cc1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C17H21N3O4/c21-14-4-2-13(3-5-14)16-12-15(19-24-16)17(22)18-6-1-7-20-8-10-23-11-9-20/h2-5,12,21H,1,6-11H2,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4708 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -2.73026	SlogP: 0.0822	Reactive groups: 0

Topological Properties
Globularity: 0.0479786	Sterimol/B1: 2.46583	Sterimol/B2: 4.23787	Sterimol/B3: 4.33087
Sterimol/B4: 4.79835	Sterimol/L: 20.6142

Surface and Volume Properties
Accessible surface: 615.18	Positive charged surface: 434.119	Negative charged surface: 181.062	Volume: 320.25
Hydrophobic surface: 446.38	Hydrophilic surface: 168.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00919789
CHEMDIV-ZINC03907733