MMsINC Database Search


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

MMsINC code: MMs00735673

Type: Ionized
Formula: C₁₅H₂₃BrNO+

SMILES:

Brc1ccc(OCCCCC[NH+]2CCCC2)cc1

InChI:

InChI=1/C15H22BrNO/c16-14-6-8-15(9-7-14)18-13-5-1-2-10-17-11-3-4-12-17/h6-9H,1-5,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2454 kcal/mol

Physical Properties
Molecular Weight: 313.259 g/mol	logS: -3.55684	SlogP: 2.6769	Reactive groups: 0

Topological Properties
Globularity: 0.0259402	Sterimol/B1: 2.4927	Sterimol/B2: 2.82108	Sterimol/B3: 3.60768
Sterimol/B4: 5.07246	Sterimol/L: 20.1097

Surface and Volume Properties
Accessible surface: 566.258	Positive charged surface: 385.016	Negative charged surface: 181.242	Volume: 290.875
Hydrophobic surface: 534.345	Hydrophilic surface: 31.913

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

search links for this molecule:

Parent related molecule:

MMs00735672
CHEMBRIDGE-ZINC02885580