MMsINC Database Search


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

MMsINC code: MMs02400155

Type: Ionized
Formula: C₁₂H₁₉BrNO+

SMILES:

Brc1ccccc1OCC[NH+](CC)CC

InChI:

InChI=1/C12H18BrNO/c1-3-14(4-2)9-10-15-12-8-6-5-7-11(12)13/h5-8H,3-4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5922 kcal/mol

Physical Properties
Molecular Weight: 273.194 g/mol	logS: -3.05357	SlogP: 1.7526	Reactive groups: 0

Topological Properties
Globularity: 0.146908	Sterimol/B1: 2.57391	Sterimol/B2: 2.83324	Sterimol/B3: 5.3843
Sterimol/B4: 5.81926	Sterimol/L: 12.8797

Surface and Volume Properties
Accessible surface: 457.885	Positive charged surface: 284.421	Negative charged surface: 173.465	Volume: 250.875
Hydrophobic surface: 400.078	Hydrophilic surface: 57.807

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:

MMs02400154
NCID-ZINC04748113