MMsINC Database Search


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

MMsINC code: MMs00751418

Type: Ionized
Formula: C₁₄H₂₁BrNO₂+

SMILES:

Brc1cc(OCCCC[NH+]2CCOCC2)ccc1

InChI:

InChI=1/C14H20BrNO2/c15-13-4-3-5-14(12-13)18-9-2-1-6-16-7-10-17-11-8-16/h3-5,12H,1-2,6-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7956 kcal/mol

Physical Properties
Molecular Weight: 315.231 g/mol	logS: -3.09417	SlogP: 1.5232	Reactive groups: 0

Topological Properties
Globularity: 0.0301994	Sterimol/B1: 2.96092	Sterimol/B2: 3.14843	Sterimol/B3: 3.33288
Sterimol/B4: 6.19013	Sterimol/L: 17.3509

Surface and Volume Properties
Accessible surface: 552.237	Positive charged surface: 369.609	Negative charged surface: 182.628	Volume: 282.625
Hydrophobic surface: 508.407	Hydrophilic surface: 43.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00751417
CHEMBRIDGE-ZINC03003482