MMsINC Database Search


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

MMsINC code: MMs00710841

Type: Neutral
Formula: C₁₉H₂₆BrNO

SMILES:

Brc1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1

InChI:

InChI=1/C19H26BrNO/c20-18-14-8-7-13-17(18)19(22)21(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=262.956 kcal/mol

Physical Properties
Molecular Weight: 364.327 g/mol	logS: -5.45769	SlogP: 5.5567	Reactive groups: 0

Topological Properties
Globularity: 0.169292	Sterimol/B1: 3.39269	Sterimol/B2: 4.18389	Sterimol/B3: 4.61845
Sterimol/B4: 6.37829	Sterimol/L: 12.8078

Surface and Volume Properties
Accessible surface: 534.238	Positive charged surface: 339.706	Negative charged surface: 194.531	Volume: 326.875
Hydrophobic surface: 523.061	Hydrophilic surface: 11.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.