MMsINC Database Search


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

MMsINC code: MMs00719808

Type: Neutral
Formula: C₂₁H₂₂BrNO

SMILES:

Brc1c2c(ccc1OCCCCNCc1ccccc1)cccc2

InChI:

InChI=1/C21H22BrNO/c22-21-19-11-5-4-10-18(19)12-13-20(21)24-15-7-6-14-23-16-17-8-2-1-3-9-17/h1-5,8-13,23H,6-7,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2319 kcal/mol

Physical Properties
Molecular Weight: 384.317 g/mol	logS: -6.34191	SlogP: 5.8175	Reactive groups: 0

Topological Properties
Globularity: 0.0219543	Sterimol/B1: 2.93381	Sterimol/B2: 3.61634	Sterimol/B3: 3.63184
Sterimol/B4: 6.48514	Sterimol/L: 21.5855

Surface and Volume Properties
Accessible surface: 662.897	Positive charged surface: 371.65	Negative charged surface: 280.168	Volume: 352.625
Hydrophobic surface: 641.713	Hydrophilic surface: 21.184

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00719809
CHEMBRIDGE-ZINC02823238