MMsINC Database Search


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MMsINC code: MMs01989050

Type: Neutral
Formula: C₂₂H₁₆ClIN₂O₂

SMILES:

Ic1ccccc1C(=O)N1CC(=O)Nc2c(cc(Cl)cc2)C1c1ccccc1

InChI:

InChI=1/C22H16ClIN2O2/c23-15-10-11-19-17(12-15)21(14-6-2-1-3-7-14)26(13-20(27)25-19)22(28)16-8-4-5-9-18(16)24/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)=144.624 kcal/mol

Physical Properties
Molecular Weight: 502.739 g/mol	logS: -7.03756	SlogP: 5.224	Reactive groups: 0

Topological Properties
Globularity: 0.423197	Sterimol/B1: 2.27665	Sterimol/B2: 3.33266	Sterimol/B3: 7.2039
Sterimol/B4: 9.24892	Sterimol/L: 12.7238

Surface and Volume Properties
Accessible surface: 606.285	Positive charged surface: 240.501	Negative charged surface: 365.784	Volume: 373.875
Hydrophobic surface: 521.596	Hydrophilic surface: 84.689

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.