MMsINC Database Search


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

MMsINC code: MMs02566099

Type: Neutral
Formula: C₂₀H₂₈BrN₃

SMILES:

Brc1cc2c(ncnc2NC2CCCCCCCCCCC2)cc1

InChI:

InChI=1/C20H28BrN3/c21-16-12-13-19-18(14-16)20(23-15-22-19)24-17-10-8-6-4-2-1-3-5-7-9-11-17/h12-15,17H,1-11H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.038 kcal/mol

Physical Properties
Molecular Weight: 390.369 g/mol	logS: -7.89499	SlogP: 6.4775	Reactive groups: 0

Topological Properties
Globularity: 0.377543	Sterimol/B1: 3.89406	Sterimol/B2: 5.04507	Sterimol/B3: 5.04601
Sterimol/B4: 7.34803	Sterimol/L: 12.5765

Surface and Volume Properties
Accessible surface: 565.933	Positive charged surface: 361.718	Negative charged surface: 199.762	Volume: 364.25
Hydrophobic surface: 502.878	Hydrophilic surface: 63.055

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.