MMsINC Database Search


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

MMsINC code: MMs02159659

Type: Neutral
Formula: C₂₄H₁₈BrNO

SMILES:

Brc1ccc(cc1)-c1nc(cc(c1)-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C24H18BrNO/c1-27-22-13-9-19(10-14-22)24-16-20(17-5-3-2-4-6-17)15-23(26-24)18-7-11-21(25)12-8-18/h2-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.822 kcal/mol

Physical Properties
Molecular Weight: 416.318 g/mol	logS: -8.48425	SlogP: 6.8537	Reactive groups: 0

Topological Properties
Globularity: 0.0024972	Sterimol/B1: 2.37454	Sterimol/B2: 2.37458	Sterimol/B3: 7.87082
Sterimol/B4: 7.97749	Sterimol/L: 17.0509

Surface and Volume Properties
Accessible surface: 669.397	Positive charged surface: 298.65	Negative charged surface: 345.453	Volume: 372.125
Hydrophobic surface: 639.884	Hydrophilic surface: 29.513

Pharmacophoric Properties
Hydrogen bond donors: 0	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.