MMsINC Database Search


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

MMsINC code: MMs00199369

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C17H17BrN2O2/c18-14-3-1-2-13(12-14)17(21)19-15-4-6-16(7-5-15)20-8-10-22-11-9-20/h1-7,12H,8-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.333 kcal/mol

Physical Properties
Molecular Weight: 361.239 g/mol	logS: -4.66415	SlogP: 3.538	Reactive groups: 0

Topological Properties
Globularity: 0.0264318	Sterimol/B1: 2.59809	Sterimol/B2: 2.60473	Sterimol/B3: 3.96192
Sterimol/B4: 5.88693	Sterimol/L: 17.5706

Surface and Volume Properties
Accessible surface: 564.191	Positive charged surface: 318.537	Negative charged surface: 245.654	Volume: 304.625
Hydrophobic surface: 502.01	Hydrophilic surface: 62.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.