MMsINC Database Search


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MMsINC code: MMs00690450

Type: Ionized
Formula: C₁₆H₂₀BrN₂O₂+

SMILES:

Brc1cc(N2C(=O)C([NH+]3CCC(CC3)C)CC2=O)ccc1

InChI:

InChI=1/C16H19BrN2O2/c1-11-5-7-18(8-6-11)14-10-15(20)19(16(14)21)13-4-2-3-12(17)9-13/h2-4,9,11,14H,5-8,10H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4558 kcal/mol

Physical Properties
Molecular Weight: 352.252 g/mol	logS: -4.13231	SlogP: 1.3958	Reactive groups: 0

Topological Properties
Globularity: 0.0774313	Sterimol/B1: 3.05515	Sterimol/B2: 3.17724	Sterimol/B3: 4.75623
Sterimol/B4: 5.93762	Sterimol/L: 16.5353

Surface and Volume Properties
Accessible surface: 547.522	Positive charged surface: 313.682	Negative charged surface: 233.84	Volume: 303.5
Hydrophobic surface: 449.444	Hydrophilic surface: 98.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00690449
CHEMBRIDGE-ZINC01225451