MMsINC Database Search


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

MMsINC code: MMs02363939

Type: Neutral
Formula: C₁₈H₁₉Br₂NO

SMILES:

Brc1ccc(cc1)C(=O)C(C(Br)c1ccccc1)CN(C)C

InChI:

InChI=1/C18H19Br2NO/c1-21(2)12-16(17(20)13-6-4-3-5-7-13)18(22)14-8-10-15(19)11-9-14/h3-11,16-17H,12H2,1-2H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.961 kcal/mol

Physical Properties
Molecular Weight: 425.164 g/mol	logS: -5.29598	SlogP: 5.0413	Reactive groups: 1

Topological Properties
Globularity: 0.17624	Sterimol/B1: 2.31336	Sterimol/B2: 3.80792	Sterimol/B3: 5.3005
Sterimol/B4: 6.45459	Sterimol/L: 15.815

Surface and Volume Properties
Accessible surface: 557.793	Positive charged surface: 271.42	Negative charged surface: 286.373	Volume: 338.5
Hydrophobic surface: 475.961	Hydrophilic surface: 81.832

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.