MMsINC Database Search


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

MMsINC code: MMs03773372

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1ccccc1NC(=O)c1cc(ccc1)C)cc(cc2)C

InChI:

InChI=1/C22H18N2O2/c1-14-6-5-7-16(12-14)21(25)23-18-9-4-3-8-17(18)22-24-19-13-15(2)10-11-20(19)26-22/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4584 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.61838	SlogP: 5.36394	Reactive groups: 0

Topological Properties
Globularity: 0.0182473	Sterimol/B1: 2.51725	Sterimol/B2: 3.27063	Sterimol/B3: 3.54735
Sterimol/B4: 9.39956	Sterimol/L: 16.8997

Surface and Volume Properties
Accessible surface: 596.007	Positive charged surface: 340.749	Negative charged surface: 255.258	Volume: 335.625
Hydrophobic surface: 535.618	Hydrophilic surface: 60.389

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.