MMsINC Database Search


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

MMsINC code: MMs00858535

Type: Neutral
Formula: C₂₁H₁₅BrN₂O₂

SMILES:

Brc1cc2c(nc(Oc3ccc(OC)cc3)nc2-c2ccccc2)cc1

InChI:

InChI=1/C21H15BrN2O2/c1-25-16-8-10-17(11-9-16)26-21-23-19-12-7-15(22)13-18(19)20(24-21)14-5-3-2-4-6-14/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.368 kcal/mol

Physical Properties
Molecular Weight: 407.267 g/mol	logS: -8.05482	SlogP: 5.8602	Reactive groups: 0

Topological Properties
Globularity: 0.047821	Sterimol/B1: 2.83767	Sterimol/B2: 4.44915	Sterimol/B3: 4.66211
Sterimol/B4: 6.84895	Sterimol/L: 18.286

Surface and Volume Properties
Accessible surface: 629.385	Positive charged surface: 324.227	Negative charged surface: 297.507	Volume: 345.5
Hydrophobic surface: 585.093	Hydrophilic surface: 44.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.