MMsINC Database Search


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

CHEMBLOCK-ZINC04406267

MMsINC code: MMs00550592

Type: Ionized
Formula: C₂₂H₁₉N₂O₄-

SMILES:

O=C1c2c(cccc2)C(=O)C(Nc2cc(ccc2)C(=O)[O-])=C1N1CCCCC1

InChI:

InChI=1/C22H20N2O4/c25-20-16-9-2-3-10-17(16)21(26)19(24-11-4-1-5-12-24)18(20)23-15-8-6-7-14(13-15)22(27)28/h2-3,6-10,13,23H,1,4-5,11-12H2,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.591 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.404 g/mol	logS: -5.25315	SlogP: 2.2387	Reactive groups: 1

Topological Properties
Globularity: 0.0997403	Sterimol/B1: 2.55356	Sterimol/B2: 3.68779	Sterimol/B3: 3.69644
Sterimol/B4: 11.1204	Sterimol/L: 14.7685

Surface and Volume Properties
Accessible surface: 607.677	Positive charged surface: 357.789	Negative charged surface: 249.888	Volume: 353.375
Hydrophobic surface: 459.837	Hydrophilic surface: 147.84

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:

MMs00550591
CHEMBLOCK-ZINC04406267