MMsINC Database Search


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MMsINC code: MMs00145847

Type: Neutral
Formula: C₂₂H₁₆BrClN₂O₂

SMILES:

Brc1cc2c(NC(=O)CN(C(=O)c3ccccc3)C2c2ccccc2Cl)cc1

InChI:

InChI=1/C22H16BrClN2O2/c23-15-10-11-19-17(12-15)21(16-8-4-5-9-18(16)24)26(13-20(27)25-19)22(28)14-6-2-1-3-7-14/h1-12,21H,13H2,(H,25,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.884 kcal/mol

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

Topological Properties
Globularity: 0.395126	Sterimol/B1: 4.40414	Sterimol/B2: 5.66299	Sterimol/B3: 6.3428
Sterimol/B4: 6.43196	Sterimol/L: 12.7587

Surface and Volume Properties
Accessible surface: 585.22	Positive charged surface: 248.667	Negative charged surface: 336.554	Volume: 368.375
Hydrophobic surface: 488.945	Hydrophilic surface: 96.275

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

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Ions/Tautomers related molecules: no related molecules available.