MMsINC Database Search


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

MMsINC code: MMs02120475

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

o1nc(cc1C(=O)NCc1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C18H16N2O3/c1-22-15-9-7-14(8-10-15)16-11-17(23-20-16)18(21)19-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.986 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.54374	SlogP: 3.5466	Reactive groups: 0

Topological Properties
Globularity: 0.0247266	Sterimol/B1: 3.61614	Sterimol/B2: 3.61944	Sterimol/B3: 3.71824
Sterimol/B4: 4.73268	Sterimol/L: 20.3921

Surface and Volume Properties
Accessible surface: 583.306	Positive charged surface: 346.079	Negative charged surface: 237.227	Volume: 295.75
Hydrophobic surface: 486.35	Hydrophilic surface: 96.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.