MMsINC Database Search


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MMsINC code: MMs02615386

Type: Neutral
Formula: C₂₀H₂₄F₂N₆O₂

SMILES:

Fc1cccc(F)c1C(=O)N1CCN(CC1)C(=O)c1nc(nc(N(C)C)c1)N(C)C

InChI:

InChI=1/C20H24F2N6O2/c1-25(2)16-12-15(23-20(24-16)26(3)4)18(29)27-8-10-28(11-9-27)19(30)17-13(21)6-5-7-14(17)22/h5-7,12H,8-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4538 kcal/mol

Physical Properties
Molecular Weight: 418.448 g/mol	logS: -3.8219	SlogP: 1.485	Reactive groups: 0

Topological Properties
Globularity: 0.0840096	Sterimol/B1: 3.60709	Sterimol/B2: 3.72048	Sterimol/B3: 4.39945
Sterimol/B4: 7.75719	Sterimol/L: 16.2235

Surface and Volume Properties
Accessible surface: 662.726	Positive charged surface: 490.002	Negative charged surface: 172.724	Volume: 380.875
Hydrophobic surface: 569.879	Hydrophilic surface: 92.847

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.