MMsINC Database Search


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

MMsINC code: MMs00144250

Type: Neutral
Formula: C₂₃H₁₇BrN₂O₃

SMILES:

Brc1ccc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)Cc2ccccc2)cc1

InChI:

InChI=1/C23H17BrN2O3/c24-16-10-12-17(13-11-16)25-21(27)20(14-15-6-2-1-3-7-15)26-22(28)18-8-4-5-9-19(18)23(26)29/h1-13,20H,14H2,(H,25,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4907 kcal/mol

Physical Properties
Molecular Weight: 449.304 g/mol	logS: -6.85092	SlogP: 4.29507	Reactive groups: 0

Topological Properties
Globularity: 0.0804484	Sterimol/B1: 2.87281	Sterimol/B2: 3.60385	Sterimol/B3: 4.22083
Sterimol/B4: 9.76195	Sterimol/L: 16.9114

Surface and Volume Properties
Accessible surface: 660.741	Positive charged surface: 293.115	Negative charged surface: 367.625	Volume: 380.25
Hydrophobic surface: 579.647	Hydrophilic surface: 81.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.