MMsINC Database Search


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MMsINC code: MMs01196578

Type: Neutral
Formula: C₂₂H₁₈FN₃O

SMILES:

Fc1ccc(NC(=O)c2cc(nc3c2cc(cc3)C)-c2n(ccc2)C)cc1

InChI:

InChI=1/C22H18FN3O/c1-14-5-10-19-17(12-14)18(13-20(25-19)21-4-3-11-26(21)2)22(27)24-16-8-6-15(23)7-9-16/h3-13H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7958 kcal/mol

Physical Properties
Molecular Weight: 359.404 g/mol	logS: -5.41352	SlogP: 5.29932	Reactive groups: 0

Topological Properties
Globularity: 0.0137909	Sterimol/B1: 2.25297	Sterimol/B2: 2.5714	Sterimol/B3: 2.77706
Sterimol/B4: 11.771	Sterimol/L: 16.7452

Surface and Volume Properties
Accessible surface: 620.844	Positive charged surface: 346.451	Negative charged surface: 269.479	Volume: 344
Hydrophobic surface: 546.282	Hydrophilic surface: 74.562

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.