MMsINC Database Search


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MMsINC code: MMs00897132

Type: Neutral
Formula: C₂₂H₁₆F₂N₂O₂

SMILES:

Fc1ccc(cc1N1C(=O)c2c(cccc2F)C1=O)-c1ncc(cc1)CCC

InChI:

InChI=1/C22H16F2N2O2/c1-2-4-13-7-10-18(25-12-13)14-8-9-16(23)19(11-14)26-21(27)15-5-3-6-17(24)20(15)22(26)28/h3,5-12H,2,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3423 kcal/mol

Physical Properties
Molecular Weight: 378.378 g/mol	logS: -6.6765	SlogP: 4.77987	Reactive groups: 0

Topological Properties
Globularity: 0.0451858	Sterimol/B1: 2.31851	Sterimol/B2: 3.6118	Sterimol/B3: 4.62105
Sterimol/B4: 8.09372	Sterimol/L: 18.8085

Surface and Volume Properties
Accessible surface: 627.105	Positive charged surface: 334.054	Negative charged surface: 287.77	Volume: 343
Hydrophobic surface: 518.223	Hydrophilic surface: 108.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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.