MMsINC Database Search


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

MMsINC code: MMs00662279

Type: Neutral
Formula: C₂₀H₂₄BrNO₂

SMILES:

Brc1cc(ccc1OCC(=O)NCc1ccc(cc1)C)C(C)(C)C

InChI:

InChI=1/C20H24BrNO2/c1-14-5-7-15(8-6-14)12-22-19(23)13-24-18-10-9-16(11-17(18)21)20(2,3)4/h5-11H,12-13H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.124 kcal/mol

Physical Properties
Molecular Weight: 390.321 g/mol	logS: -6.95962	SlogP: 5.01662	Reactive groups: 0

Topological Properties
Globularity: 0.0336731	Sterimol/B1: 2.11482	Sterimol/B2: 3.62217	Sterimol/B3: 3.62612
Sterimol/B4: 7.81283	Sterimol/L: 20.4285

Surface and Volume Properties
Accessible surface: 667.191	Positive charged surface: 378.631	Negative charged surface: 288.559	Volume: 359
Hydrophobic surface: 559.503	Hydrophilic surface: 107.688

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.