MMsINC Database Search


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

MMsINC code: MMs00688012

Type: Neutral
Formula: C₂₁H₁₅BrN₂O₄

SMILES:

Brc1cc(ccc1OC)C(=O)Nc1cc(-c2oc3c(n2)cccc3)c(O)cc1

InChI:

InChI=1/C21H15BrN2O4/c1-27-18-9-6-12(10-15(18)22)20(26)23-13-7-8-17(25)14(11-13)21-24-16-4-2-3-5-19(16)28-21/h2-11,25H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.348 kcal/mol

Physical Properties
Molecular Weight: 439.265 g/mol	logS: -7.44936	SlogP: 5.2238	Reactive groups: 0

Topological Properties
Globularity: 0.0124158	Sterimol/B1: 2.69503	Sterimol/B2: 3.65621	Sterimol/B3: 3.9163
Sterimol/B4: 8.42875	Sterimol/L: 19.5529

Surface and Volume Properties
Accessible surface: 663.672	Positive charged surface: 362.902	Negative charged surface: 300.77	Volume: 360.75
Hydrophobic surface: 548.622	Hydrophilic surface: 115.05

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.