MMsINC Database Search


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MMsINC code: MMs02611049

Type: Neutral
Formula: C₂₂H₂₁F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NC2CCCCC2)c1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2171 kcal/mol

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

Topological Properties
Globularity: 0.042174	Sterimol/B1: 2.79904	Sterimol/B2: 3.03902	Sterimol/B3: 3.93061
Sterimol/B4: 11.9379	Sterimol/L: 15.324

Surface and Volume Properties
Accessible surface: 643.895	Positive charged surface: 374.952	Negative charged surface: 258.933	Volume: 365
Hydrophobic surface: 474.767	Hydrophilic surface: 169.128

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.