MMsINC Database Search


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MMsINC code: MMs01071524

Type: Neutral
Formula: C₂₂H₁₈F₂N₄O₂

SMILES:

Fc1cc(F)ccc1NC(=O)CN1N(C(=O)c2cccnc12)c1cc(ccc1)CC

InChI:

InChI=1/C22H18F2N4O2/c1-2-14-5-3-6-16(11-14)28-22(30)17-7-4-10-25-21(17)27(28)13-20(29)26-19-9-8-15(23)12-18(19)24/h3-12H,2,13H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.036 kcal/mol

Physical Properties
Molecular Weight: 408.408 g/mol	logS: -5.82876	SlogP: 3.94267	Reactive groups: 0

Topological Properties
Globularity: 0.182635	Sterimol/B1: 2.85161	Sterimol/B2: 3.22963	Sterimol/B3: 6.05555
Sterimol/B4: 10.1611	Sterimol/L: 15.1877

Surface and Volume Properties
Accessible surface: 660.998	Positive charged surface: 382.163	Negative charged surface: 278.835	Volume: 365.125
Hydrophobic surface: 552.262	Hydrophilic surface: 108.736

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.