MMsINC Database Search


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MMsINC code: MMs00906712

Type: Neutral
Formula: C₂₂H₂₂F₂N₂O₂

SMILES:

Fc1ccc(cc1)C1N(Cc2ccc(F)cc2)C(=O)CN(C1=O)C1CCCC1

InChI:

InChI=1/C22H22F2N2O2/c23-17-9-5-15(6-10-17)13-26-20(27)14-25(19-3-1-2-4-19)22(28)21(26)16-7-11-18(24)12-8-16/h5-12,19,21H,1-4,13-14H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.502 kcal/mol

Physical Properties
Molecular Weight: 384.426 g/mol	logS: -4.95422	SlogP: 4.1814	Reactive groups: 0

Topological Properties
Globularity: 0.19063	Sterimol/B1: 2.92882	Sterimol/B2: 3.53896	Sterimol/B3: 5.28442
Sterimol/B4: 10.1256	Sterimol/L: 13.5318

Surface and Volume Properties
Accessible surface: 610.107	Positive charged surface: 341.443	Negative charged surface: 268.664	Volume: 354.25
Hydrophobic surface: 551.265	Hydrophilic surface: 58.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.