MMsINC Database Search


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

MMsINC code: MMs00145133

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2cc(ccc2C)C)cc1

InChI:

InChI=1/C19H19BrN2O2/c1-12-3-4-13(2)17(9-12)21-19(24)14-10-18(23)22(11-14)16-7-5-15(20)6-8-16/h3-9,14H,10-11H2,1-2H3,(H,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8885 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -4.98943	SlogP: 4.05754	Reactive groups: 0

Topological Properties
Globularity: 0.052968	Sterimol/B1: 2.08443	Sterimol/B2: 3.03741	Sterimol/B3: 4.21704
Sterimol/B4: 7.69665	Sterimol/L: 18.7355

Surface and Volume Properties
Accessible surface: 609.864	Positive charged surface: 317.277	Negative charged surface: 292.586	Volume: 332.125
Hydrophobic surface: 549.858	Hydrophilic surface: 60.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.