MMsINC Database Search


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MMsINC code: MMs00887082

Type: Neutral
Formula: C₂₂H₁₆ClFN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)N1CC(=O)Nc2c(cc(F)cc2)C1c1ccccc1

InChI:

InChI=1/C22H16ClFN2O2/c23-16-8-6-15(7-9-16)22(28)26-13-20(27)25-19-11-10-17(24)12-18(19)21(26)14-4-2-1-3-5-14/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)=163.15 kcal/mol

Physical Properties
Molecular Weight: 394.833 g/mol	logS: -6.34102	SlogP: 4.7585	Reactive groups: 0

Topological Properties
Globularity: 0.417437	Sterimol/B1: 2.21497	Sterimol/B2: 2.66028	Sterimol/B3: 7.09116
Sterimol/B4: 9.25775	Sterimol/L: 13.8219

Surface and Volume Properties
Accessible surface: 579.369	Positive charged surface: 256.326	Negative charged surface: 323.043	Volume: 346.25
Hydrophobic surface: 480.78	Hydrophilic surface: 98.589

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

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Ions/Tautomers related molecules: no related molecules available.