MMsINC Database Search


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

MMsINC code: MMs01824397

Type: Neutral
Formula: C₂₃H₂₂Br₂N₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1ccc(cc1)CC

InChI:

InChI=1/C23H22Br2N2O/c1-2-15-3-7-18(8-4-15)26-13-19(28)14-27-22-9-5-16(24)11-20(22)21-12-17(25)6-10-23(21)27/h3-12,19,26,28H,2,13-14H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2081 kcal/mol

Physical Properties
Molecular Weight: 502.25 g/mol	logS: -7.97365	SlogP: 6.62127	Reactive groups: 0

Topological Properties
Globularity: 0.0403304	Sterimol/B1: 3.24324	Sterimol/B2: 4.31024	Sterimol/B3: 5.92866
Sterimol/B4: 7.02207	Sterimol/L: 19.9864

Surface and Volume Properties
Accessible surface: 722.963	Positive charged surface: 326.274	Negative charged surface: 384.77	Volume: 413.875
Hydrophobic surface: 654.352	Hydrophilic surface: 68.611

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.