MMsINC Database Search


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MMsINC code: MMs02611038

Type: Neutral
Formula: C₂₂H₂₁F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NC2CCCCC2)c1)-c1cccnc1

InChI:

InChI=1/C22H21F3N4/c23-22(24,25)17-8-4-6-15(12-17)19-13-20(27-18-9-2-1-3-10-18)29-21(28-19)16-7-5-11-26-14-16/h4-8,11-14,18H,1-3,9-10H2,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0191 kcal/mol

Physical Properties
Molecular Weight: 398.432 g/mol	logS: -6.74585	SlogP: 6.2805	Reactive groups: 0

Topological Properties
Globularity: 0.0426299	Sterimol/B1: 2.85553	Sterimol/B2: 3.04455	Sterimol/B3: 3.92912
Sterimol/B4: 11.8694	Sterimol/L: 14.9219

Surface and Volume Properties
Accessible surface: 645.926	Positive charged surface: 373.257	Negative charged surface: 262.659	Volume: 365.625
Hydrophobic surface: 475.378	Hydrophilic surface: 170.548

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.