MMsINC Database Search


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

MMsINC code: MMs03425168

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₃

SMILES:

Brc1cc(ccc1C)C(=O)N\N=C\c1cc(OCC)c(O)cc1

InChI:

InChI=1/C17H17BrN2O3/c1-3-23-16-8-12(5-7-15(16)21)10-19-20-17(22)13-6-4-11(2)14(18)9-13/h4-10,21H,3H2,1-2H3,(H,20,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.548 kcal/mol

Physical Properties
Molecular Weight: 377.238 g/mol	logS: -4.80465	SlogP: 3.62572	Reactive groups: 0

Topological Properties
Globularity: 0.00514644	Sterimol/B1: 2.38215	Sterimol/B2: 2.57036	Sterimol/B3: 2.95034
Sterimol/B4: 7.70685	Sterimol/L: 18.8751

Surface and Volume Properties
Accessible surface: 619.593	Positive charged surface: 340.979	Negative charged surface: 278.614	Volume: 317.625
Hydrophobic surface: 466.937	Hydrophilic surface: 152.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.