MMsINC Database Search


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

MMsINC code: MMs00939384

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(CC)c1ccccc1-n1c2c(nc1C)cc(cc2)C(O)=O

InChI:

InChI=1/C17H16N2O3/c1-3-22-16-7-5-4-6-15(16)19-11(2)18-13-10-12(17(20)21)8-9-14(13)19/h4-10H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5256 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.86173	SlogP: 3.43082	Reactive groups: 0

Topological Properties
Globularity: 0.26357	Sterimol/B1: 2.30124	Sterimol/B2: 4.45152	Sterimol/B3: 4.48773
Sterimol/B4: 8.42172	Sterimol/L: 13.9066

Surface and Volume Properties
Accessible surface: 540.435	Positive charged surface: 327.817	Negative charged surface: 212.618	Volume: 285.625
Hydrophobic surface: 392.986	Hydrophilic surface: 147.449

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

Ions/Tautomers related molecules

MMs00939385
CHEMDIV-ZINC04638829