MMsINC Database Search


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

MMsINC code: MMs00686061

Type: Neutral
Formula: C₂₃H₂₃BrN₂O₃

SMILES:

Brc1cc(CN(Cc2cccnc2)CCc2cc3OCOc3cc2)c(OC)cc1

InChI:

InChI=1/C23H23BrN2O3/c1-27-21-7-5-20(24)12-19(21)15-26(14-18-3-2-9-25-13-18)10-8-17-4-6-22-23(11-17)29-16-28-22/h2-7,9,11-13H,8,10,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.282 kcal/mol

Physical Properties
Molecular Weight: 455.352 g/mol	logS: -4.69133	SlogP: 5.35907	Reactive groups: 0

Topological Properties
Globularity: 0.044352	Sterimol/B1: 2.21874	Sterimol/B2: 3.08311	Sterimol/B3: 3.66088
Sterimol/B4: 10.7689	Sterimol/L: 18.2447

Surface and Volume Properties
Accessible surface: 670.835	Positive charged surface: 416.669	Negative charged surface: 254.166	Volume: 401
Hydrophobic surface: 583.87	Hydrophilic surface: 86.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs00686062
CHEMBRIDGE-ZINC01198783