MMsINC Database Search


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

MMsINC code: MMs03066905

Type: Ionized
Formula: C₂₂H₂₈BrN₂O+

SMILES:

Brc1c2[nH]c(-c3ccc(OCCCC)cc3)c(c2ccc1)CCCC[NH3+]

InChI:

InChI=1/C22H27BrN2O/c1-2-3-15-26-17-12-10-16(11-13-17)21-18(7-4-5-14-24)19-8-6-9-20(23)22(19)25-21/h6,8-13,25H,2-5,7,14-15,24H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7324 kcal/mol

Physical Properties
Molecular Weight: 416.383 g/mol	logS: -6.36047	SlogP: 5.34087	Reactive groups: 0

Topological Properties
Globularity: 0.0530106	Sterimol/B1: 3.24188	Sterimol/B2: 4.28719	Sterimol/B3: 6.95138
Sterimol/B4: 7.7521	Sterimol/L: 19.6164

Surface and Volume Properties
Accessible surface: 722.481	Positive charged surface: 478.462	Negative charged surface: 238.825	Volume: 394.125
Hydrophobic surface: 599.88	Hydrophilic surface: 122.601

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

Parent related molecule:

MMs03066904
PUBCHEM-ZINC03741415