MMsINC Database Search


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

MMsINC code: MMs00180950

Type: Neutral
Formula: C₂₂H₂₀Br₂N₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1ccccc1C

InChI:

InChI=1/C22H20Br2N2O/c1-14-4-2-3-5-20(14)25-12-17(27)13-26-21-8-6-15(23)10-18(21)19-11-16(24)7-9-22(19)26/h2-11,17,25,27H,12-13H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.209 kcal/mol

Physical Properties
Molecular Weight: 488.223 g/mol	logS: -7.14498	SlogP: 6.36732	Reactive groups: 0

Topological Properties
Globularity: 0.0922333	Sterimol/B1: 2.05139	Sterimol/B2: 6.18048	Sterimol/B3: 6.58038
Sterimol/B4: 6.81716	Sterimol/L: 17.5707

Surface and Volume Properties
Accessible surface: 687.805	Positive charged surface: 289.566	Negative charged surface: 386.549	Volume: 395
Hydrophobic surface: 654.429	Hydrophilic surface: 33.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.