MMsINC Database Search


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MMsINC code: MMs02363941

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3887 kcal/mol

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

Topological Properties
Globularity: 0.203079	Sterimol/B1: 2.27893	Sterimol/B2: 3.42096	Sterimol/B3: 7.01738
Sterimol/B4: 7.17461	Sterimol/L: 15.352

Surface and Volume Properties
Accessible surface: 583.727	Positive charged surface: 294.255	Negative charged surface: 289.472	Volume: 347.75
Hydrophobic surface: 457.502	Hydrophilic surface: 126.225

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:

MMs02363940
NCID-ZINC01754543