MMsINC Database Search


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MMsINC code: MMs01153654

Type: Neutral
Formula: C₂₂H₂₂F₂N₂O

SMILES:

Fc1cc(ccc1F)Cn1c(C(=O)NCCc2ccccc2)c(cc1C)C

InChI:

InChI=1/C22H22F2N2O/c1-15-12-16(2)26(14-18-8-9-19(23)20(24)13-18)21(15)22(27)25-11-10-17-6-4-3-5-7-17/h3-9,12-13H,10-11,14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1829 kcal/mol

Physical Properties
Molecular Weight: 368.427 g/mol	logS: -4.68225	SlogP: 4.67031	Reactive groups: 0

Topological Properties
Globularity: 0.082712	Sterimol/B1: 2.15614	Sterimol/B2: 2.16893	Sterimol/B3: 5.33328
Sterimol/B4: 9.40058	Sterimol/L: 17.216

Surface and Volume Properties
Accessible surface: 642.945	Positive charged surface: 357.654	Negative charged surface: 285.29	Volume: 356.75
Hydrophobic surface: 599.513	Hydrophilic surface: 43.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.