MMsINC Database Search


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MMsINC code: MMs00646374

Type: Neutral
Formula: C₂₂H₁₉FN₂O₃

SMILES:

Fc1ccccc1NC(=O)COc1ccc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C22H19FN2O3/c23-19-8-4-5-9-20(19)25-21(26)15-28-18-12-10-17(11-13-18)22(27)24-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.742 kcal/mol

Physical Properties
Molecular Weight: 378.403 g/mol	logS: -5.6407	SlogP: 4.0396	Reactive groups: 0

Topological Properties
Globularity: 0.021639	Sterimol/B1: 2.45837	Sterimol/B2: 3.59229	Sterimol/B3: 3.83896
Sterimol/B4: 8.22927	Sterimol/L: 21.1982

Surface and Volume Properties
Accessible surface: 678.57	Positive charged surface: 375.51	Negative charged surface: 303.06	Volume: 357.25
Hydrophobic surface: 579.576	Hydrophilic surface: 98.994

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.