MMsINC Database Search


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MMsINC code: MMs01522625

Type: Neutral
Formula: C₂₁H₁₆ClFN₂O₃

SMILES:

Clc1cc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)ccc1F

InChI:

InChI=1/C21H16ClFN2O3/c22-17-12-15(10-11-18(17)23)24-20(26)13-28-19-9-5-4-8-16(19)21(27)25-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.71 kcal/mol

Physical Properties
Molecular Weight: 398.821 g/mol	logS: -6.43095	SlogP: 4.7489	Reactive groups: 0

Topological Properties
Globularity: 0.0233237	Sterimol/B1: 2.53246	Sterimol/B2: 3.07585	Sterimol/B3: 3.35641
Sterimol/B4: 11.1045	Sterimol/L: 18.279

Surface and Volume Properties
Accessible surface: 658.052	Positive charged surface: 330.784	Negative charged surface: 327.268	Volume: 352.125
Hydrophobic surface: 584.046	Hydrophilic surface: 74.006

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.