MMsINC Database Search


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

MMsINC code: MMs00658771

Type: Neutral
Formula: C₂₁H₁₉BrN₂O₂

SMILES:

Brc1cc2c(nc(cc2C(=O)N2CCCC2)-c2cc(OC)ccc2)cc1

InChI:

InChI=1/C21H19BrN2O2/c1-26-16-6-4-5-14(11-16)20-13-18(21(25)24-9-2-3-10-24)17-12-15(22)7-8-19(17)23-20/h4-8,11-13H,2-3,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0392 kcal/mol

Physical Properties
Molecular Weight: 411.299 g/mol	logS: -6.10189	SlogP: 4.9089	Reactive groups: 0

Topological Properties
Globularity: 0.040924	Sterimol/B1: 3.32262	Sterimol/B2: 3.46123	Sterimol/B3: 5.10026
Sterimol/B4: 8.03354	Sterimol/L: 15.8426

Surface and Volume Properties
Accessible surface: 633.942	Positive charged surface: 362.363	Negative charged surface: 259.822	Volume: 355.25
Hydrophobic surface: 575.235	Hydrophilic surface: 58.707

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.