MMsINC Database Search


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MMsINC code: MMs01040106

Type: Neutral
Formula: C₂₁H₂₆F₃N₄+

SMILES:

FC(F)(F)c1nc(nc2c1CCCCC2)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H25F3N4/c22-21(23,24)19-17-9-5-2-6-10-18(17)25-20(26-19)28-13-11-27(12-14-28)15-16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6578 kcal/mol

Physical Properties
Molecular Weight: 391.461 g/mol	logS: -5.42063	SlogP: 3.24724	Reactive groups: 0

Topological Properties
Globularity: 0.0433904	Sterimol/B1: 3.06479	Sterimol/B2: 3.21825	Sterimol/B3: 4.30114
Sterimol/B4: 7.27091	Sterimol/L: 18.2138

Surface and Volume Properties
Accessible surface: 648.692	Positive charged surface: 441.635	Negative charged surface: 207.056	Volume: 369.5
Hydrophobic surface: 507.322	Hydrophilic surface: 141.37

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs01040107
CHEMDIV-ZINC06814446