MMsINC Database Search


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

MMsINC code: MMs01061859

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₃

SMILES:

Brc1ccccc1C(=O)NC=1C(Oc2c(cccc2)C=1NCCC)=O

InChI:

InChI=1/C19H17BrN2O3/c1-2-11-21-16-13-8-4-6-10-15(13)25-19(24)17(16)22-18(23)12-7-3-5-9-14(12)20/h3-10,21H,2,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.079 kcal/mol

Physical Properties
Molecular Weight: 401.26 g/mol	logS: -6.22888	SlogP: 3.4663	Reactive groups: 0

Topological Properties
Globularity: 0.0511852	Sterimol/B1: 2.50782	Sterimol/B2: 3.40484	Sterimol/B3: 4.07442
Sterimol/B4: 8.49802	Sterimol/L: 16.4623

Surface and Volume Properties
Accessible surface: 576.82	Positive charged surface: 299.768	Negative charged surface: 277.052	Volume: 333.375
Hydrophobic surface: 480.558	Hydrophilic surface: 96.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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.