MMsINC Database Search


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

MMsINC code: MMs00677987

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

o1cccc1C(=O)Nc1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1

InChI:

InChI=1/C22H16N2O3/c25-21(17-11-10-15-5-1-2-6-16(15)13-17)23-18-7-3-8-19(14-18)24-22(26)20-9-4-12-27-20/h1-14H,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.803 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -6.95431	SlogP: 4.9374	Reactive groups: 0

Topological Properties
Globularity: 0.0195628	Sterimol/B1: 2.679	Sterimol/B2: 3.1751	Sterimol/B3: 4.30125
Sterimol/B4: 7.28508	Sterimol/L: 19.9424

Surface and Volume Properties
Accessible surface: 623.383	Positive charged surface: 317.156	Negative charged surface: 297.341	Volume: 336
Hydrophobic surface: 533.61	Hydrophilic surface: 89.773

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.