MMsINC Database Search


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MMsINC code: MMs01149220

Type: Neutral
Formula: C₂₂H₂₁F₂N₅O

SMILES:

Fc1cc(F)ccc1NC(=O)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C22H21F2N5O/c1-28(2)21-16-13-29(22(30)26-19-9-8-15(23)12-17(19)24)11-10-18(16)25-20(27-21)14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.749 kcal/mol

Physical Properties
Molecular Weight: 409.44 g/mol	logS: -5.84404	SlogP: 4.34437	Reactive groups: 0

Topological Properties
Globularity: 0.0807519	Sterimol/B1: 2.41313	Sterimol/B2: 2.52754	Sterimol/B3: 5.74293
Sterimol/B4: 7.85597	Sterimol/L: 19.5866

Surface and Volume Properties
Accessible surface: 665.151	Positive charged surface: 429.065	Negative charged surface: 231.246	Volume: 375.5
Hydrophobic surface: 616.364	Hydrophilic surface: 48.787

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.