MMsINC Database Search


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

MMsINC code: MMs00189748

Type: Neutral
Formula: C₂₂H₁₆BrClN₂O₂

SMILES:

Brc1cc2c(NC(=O)CN(C(=O)c3ccc(Cl)cc3)C2c2ccccc2)cc1

InChI:

InChI=1/C22H16BrClN2O2/c23-16-8-11-19-18(12-16)21(14-4-2-1-3-5-14)26(13-20(27)25-19)22(28)15-6-9-17(24)10-7-15/h1-12,21H,13H2,(H,25,27)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.234 kcal/mol

Physical Properties
Molecular Weight: 455.739 g/mol	logS: -7.13643	SlogP: 5.3819	Reactive groups: 0

Topological Properties
Globularity: 0.412484	Sterimol/B1: 2.4156	Sterimol/B2: 3.67127	Sterimol/B3: 7.161
Sterimol/B4: 8.91551	Sterimol/L: 14.1952

Surface and Volume Properties
Accessible surface: 606.366	Positive charged surface: 236.084	Negative charged surface: 370.282	Volume: 368
Hydrophobic surface: 510.035	Hydrophilic surface: 96.331

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.