MMsINC Database Search


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

MMsINC code: MMs02674279

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

o1cccc1CNC(=O)Nc1ccc(OC)cc1C

InChI:

InChI=1/C14H16N2O3/c1-10-8-11(18-2)5-6-13(10)16-14(17)15-9-12-4-3-7-19-12/h3-8H,9H2,1-2H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9838 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.15851	SlogP: 3.18472	Reactive groups: 0

Topological Properties
Globularity: 0.0265065	Sterimol/B1: 2.11478	Sterimol/B2: 3.13458	Sterimol/B3: 3.17327
Sterimol/B4: 6.5709	Sterimol/L: 17.252

Surface and Volume Properties
Accessible surface: 516.872	Positive charged surface: 331.855	Negative charged surface: 185.017	Volume: 252.25
Hydrophobic surface: 431.545	Hydrophilic surface: 85.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.