MMsINC Database Search


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MMsINC code: MMs01071525

Type: Neutral
Formula: C₂₂H₁₈F₂N₄O₂

SMILES:

Fc1ccc(F)cc1NC(=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)26-19-12-15(23)8-9-18(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)=144.037 kcal/mol

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

Topological Properties
Globularity: 0.18441	Sterimol/B1: 3.10234	Sterimol/B2: 3.34349	Sterimol/B3: 6.05536
Sterimol/B4: 10.1045	Sterimol/L: 14.9908

Surface and Volume Properties
Accessible surface: 661.119	Positive charged surface: 383.202	Negative charged surface: 277.917	Volume: 365.875
Hydrophobic surface: 552.312	Hydrophilic surface: 108.807

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.