MMsINC Database Search


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MMsINC code: MMs00738671

Type: Ionized
Formula: C₁₃H₂₁BrNO+

SMILES:

Brc1ccccc1OCCC[NH2+]C(C)(C)C

InChI:

InChI=1/C13H20BrNO/c1-13(2,3)15-9-6-10-16-12-8-5-4-7-11(12)14/h4-5,7-8,15H,6,9-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6248 kcal/mol

Physical Properties
Molecular Weight: 287.221 g/mol	logS: -3.4516	SlogP: 2.5799	Reactive groups: 0

Topological Properties
Globularity: 0.045244	Sterimol/B1: 2.39231	Sterimol/B2: 3.05971	Sterimol/B3: 4.91347
Sterimol/B4: 6.2228	Sterimol/L: 16.2296

Surface and Volume Properties
Accessible surface: 522.477	Positive charged surface: 319.691	Negative charged surface: 202.786	Volume: 267.875
Hydrophobic surface: 454.553	Hydrophilic surface: 67.924

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:

MMs00738670
CHEMBRIDGE-ZINC02899991