MMsINC Database Search


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

MMsINC code: MMs00254220

Type: Ionized
Formula: C₂₀H₂₃N₂O₃+

SMILES:

O(C(=O)c1cc(ccc1)CNC(=O)C[NH+]1CCc2c(C1)cccc2)C

InChI:

InChI=1/C20H22N2O3/c1-25-20(24)17-8-4-5-15(11-17)12-21-19(23)14-22-10-9-16-6-2-3-7-18(16)13-22/h2-8,11H,9-10,12-14H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5879 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -3.73801	SlogP: 1.26337	Reactive groups: 0

Topological Properties
Globularity: 0.0303118	Sterimol/B1: 2.50768	Sterimol/B2: 3.50917	Sterimol/B3: 4.544
Sterimol/B4: 5.8448	Sterimol/L: 20.793

Surface and Volume Properties
Accessible surface: 640.996	Positive charged surface: 446.168	Negative charged surface: 194.828	Volume: 342.75
Hydrophobic surface: 533.615	Hydrophilic surface: 107.381

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

MMs00254219
ASINEX-ZINC01426053