MMsINC Database Search


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

MMsINC code: MMs02725750

Type: Neutral
Formula: C₁₉H₂₂BrNO

SMILES:

Brc1cc(ccc1C(C)(C)C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H22BrNO/c1-19(2,3)16-10-9-15(13-17(16)20)18(22)21-12-11-14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.985 kcal/mol

Physical Properties
Molecular Weight: 360.295 g/mol	logS: -6.1569	SlogP: 4.71907	Reactive groups: 0

Topological Properties
Globularity: 0.0442789	Sterimol/B1: 3.20995	Sterimol/B2: 3.60723	Sterimol/B3: 3.63055
Sterimol/B4: 5.93843	Sterimol/L: 18.8452

Surface and Volume Properties
Accessible surface: 590.648	Positive charged surface: 322.431	Negative charged surface: 268.217	Volume: 327.375
Hydrophobic surface: 499.89	Hydrophilic surface: 90.758

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.