MMsINC Database Search


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MMsINC code: MMs01583032

Type: Neutral
Formula: C₂₃H₁₆F₂N₂O₂

SMILES:

FC(F)Oc1ccccc1\C=C(/C(=O)c1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H16F2N2O2/c24-23(25)29-20-13-7-4-10-16(20)14-17(21(28)15-8-2-1-3-9-15)22-26-18-11-5-6-12-19(18)27-22/h1-14,23H,(H,26,27)/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.04 kcal/mol

Physical Properties
Molecular Weight: 390.389 g/mol	logS: -6.12677	SlogP: 6.0077	Reactive groups: 1

Topological Properties
Globularity: 0.176097	Sterimol/B1: 2.87824	Sterimol/B2: 4.49271	Sterimol/B3: 5.67459
Sterimol/B4: 9.32064	Sterimol/L: 14.4218

Surface and Volume Properties
Accessible surface: 622.102	Positive charged surface: 312.816	Negative charged surface: 309.285	Volume: 352.5
Hydrophobic surface: 484.617	Hydrophilic surface: 137.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.