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MMsINC code: MMs02213669

Type: Ionized
Formula: C₁₂H₁₉BrNO+

SMILES:

Brc1ccc(OCC[NH+](CC)CC)cc1

InChI:

InChI=1/C12H18BrNO/c1-3-14(4-2)9-10-15-12-7-5-11(13)6-8-12/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)=38.8073 kcal/mol

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

Topological Properties
Globularity: 0.104413	Sterimol/B1: 2.3002	Sterimol/B2: 2.49092	Sterimol/B3: 4.86568
Sterimol/B4: 5.70628	Sterimol/L: 14.6861

Surface and Volume Properties
Accessible surface: 487.991	Positive charged surface: 294.205	Negative charged surface: 193.786	Volume: 250
Hydrophobic surface: 427.651	Hydrophilic surface: 60.34

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:

MMs02213668
NCID-ZINC00182398