MMsINC Database Search


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

MMsINC code: MMs01089474

Type: Neutral
Formula: C₁₇H₁₉BrN₂O

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H19BrN2O/c1-3-20(4-2)16-10-8-15(9-11-16)19-17(21)13-6-5-7-14(18)12-13/h5-12H,3-4H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9191 kcal/mol

Physical Properties
Molecular Weight: 347.256 g/mol	logS: -5.02709	SlogP: 4.5476	Reactive groups: 0

Topological Properties
Globularity: 0.0242339	Sterimol/B1: 2.36627	Sterimol/B2: 2.38612	Sterimol/B3: 3.36148
Sterimol/B4: 7.33763	Sterimol/L: 16.4781

Surface and Volume Properties
Accessible surface: 575.482	Positive charged surface: 306.483	Negative charged surface: 268.999	Volume: 310.625
Hydrophobic surface: 478.208	Hydrophilic surface: 97.274

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

Ions/Tautomers related molecules: no related molecules available.