MMsINC Database Search


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MMsINC code: MMs00669646

Type: Neutral
Formula: C₂₁H₁₆ClFN₂O₃

SMILES:

Clc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1OC

InChI:

InChI=1/C21H16ClFN2O3/c1-28-19-12-13(24-21(27)15-7-3-5-9-17(15)23)10-11-18(19)25-20(26)14-6-2-4-8-16(14)22/h2-12H,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.511 kcal/mol

Physical Properties
Molecular Weight: 398.821 g/mol	logS: -6.40451	SlogP: 4.9923	Reactive groups: 0

Topological Properties
Globularity: 0.0176312	Sterimol/B1: 2.33602	Sterimol/B2: 3.02454	Sterimol/B3: 3.36209
Sterimol/B4: 9.21059	Sterimol/L: 20.5512

Surface and Volume Properties
Accessible surface: 649.244	Positive charged surface: 350.525	Negative charged surface: 298.72	Volume: 350
Hydrophobic surface: 583.499	Hydrophilic surface: 65.745

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.