MMsINC Database Search


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MMsINC code: MMs01192613

Type: Neutral
Formula: C₂₂H₂₂F₂N₂O₃

SMILES:

Fc1cc(F)ccc1-n1c(cc(C(=O)NCCOC)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C22H22F2N2O3/c1-14-18(22(27)25-10-11-28-2)13-21(15-4-7-17(29-3)8-5-15)26(14)20-9-6-16(23)12-19(20)24/h4-9,12-13H,10-11H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.791 kcal/mol

Physical Properties
Molecular Weight: 400.425 g/mol	logS: -5.18365	SlogP: 4.11572	Reactive groups: 0

Topological Properties
Globularity: 0.0491123	Sterimol/B1: 1.969	Sterimol/B2: 3.78677	Sterimol/B3: 3.86872
Sterimol/B4: 11.3024	Sterimol/L: 16.5614

Surface and Volume Properties
Accessible surface: 673.971	Positive charged surface: 445.78	Negative charged surface: 228.191	Volume: 373.125
Hydrophobic surface: 617.569	Hydrophilic surface: 56.402

Pharmacophoric Properties
Hydrogen bond donors: 1	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.