MMsINC Database Search


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

MMsINC code: MMs00741816

Type: Neutral
Formula: C₁₈H₁₈BrN₃

SMILES:

Brc1ccc(cc1)-c1nc(N(CC)CC)c2c(n1)cccc2

InChI:

InChI=1/C18H18BrN3/c1-3-22(4-2)18-15-7-5-6-8-16(15)20-17(21-18)13-9-11-14(19)12-10-13/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6397 kcal/mol

Physical Properties
Molecular Weight: 356.267 g/mol	logS: -6.80356	SlogP: 4.9055	Reactive groups: 0

Topological Properties
Globularity: 0.134785	Sterimol/B1: 2.36922	Sterimol/B2: 3.63663	Sterimol/B3: 6.23896
Sterimol/B4: 7.60955	Sterimol/L: 14.851

Surface and Volume Properties
Accessible surface: 570.154	Positive charged surface: 298.169	Negative charged surface: 265.526	Volume: 320.125
Hydrophobic surface: 495.337	Hydrophilic surface: 74.817

Pharmacophoric Properties
Hydrogen bond donors: 0	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.