MMsINC Database Search


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MMsINC code: MMs00284271

Type: Neutral
Formula: C₂₂H₁₉FN₂O₃

SMILES:

Fc1ccccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCc1occc1

InChI:

InChI=1/C22H19FN2O3/c1-15-8-10-16(11-9-15)21(26)25-20(13-17-5-2-3-7-19(17)23)22(27)24-14-18-6-4-12-28-18/h2-13H,14H2,1H3,(H,24,27)(H,25,26)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.126 kcal/mol

Physical Properties
Molecular Weight: 378.403 g/mol	logS: -6.33122	SlogP: 4.08082	Reactive groups: 0

Topological Properties
Globularity: 0.0695526	Sterimol/B1: 3.42511	Sterimol/B2: 4.30332	Sterimol/B3: 5.28266
Sterimol/B4: 6.59597	Sterimol/L: 17.1339

Surface and Volume Properties
Accessible surface: 650.813	Positive charged surface: 345.375	Negative charged surface: 305.438	Volume: 353
Hydrophobic surface: 578.084	Hydrophilic surface: 72.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.