MMsINC Database Search


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

MMsINC code: MMs02363947

Type: Ionized
Formula: C₁₈H₂₀Br₂NO+

SMILES:

Brc1ccc(cc1)C(=O)C(C([NH+](C)C)c1ccccc1)CBr

InChI:

InChI=1/C18H19Br2NO/c1-21(2)17(13-6-4-3-5-7-13)16(12-19)18(22)14-8-10-15(20)11-9-14/h3-11,16-17H,12H2,1-2H3/p+1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1121 kcal/mol

Physical Properties
Molecular Weight: 426.172 g/mol	logS: -5.27159	SlogP: 3.6242	Reactive groups: 1

Topological Properties
Globularity: 0.172047	Sterimol/B1: 2.18219	Sterimol/B2: 2.98446	Sterimol/B3: 6.67142
Sterimol/B4: 7.3974	Sterimol/L: 15.9272

Surface and Volume Properties
Accessible surface: 591.788	Positive charged surface: 293.274	Negative charged surface: 298.514	Volume: 347.25
Hydrophobic surface: 465.317	Hydrophilic surface: 126.471

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

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:

MMs02363946
NCID-ZINC01754550