MMsINC Database Search


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MMsINC code: MMs02171400

Type: Neutral
Formula: C₂₁H₂₁F₃N₃+

SMILES:

FC(F)(F)c1nc2c(cccc2)c(N2CC[NH+](CC2)Cc2ccccc2)c1

InChI:

InChI=1/C21H20F3N3/c22-21(23,24)20-14-19(17-8-4-5-9-18(17)25-20)27-12-10-26(11-13-27)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.375 kcal/mol

Physical Properties
Molecular Weight: 372.414 g/mol	logS: -4.90054	SlogP: 3.7366	Reactive groups: 0

Topological Properties
Globularity: 0.0819807	Sterimol/B1: 3.25073	Sterimol/B2: 4.78329	Sterimol/B3: 4.90302
Sterimol/B4: 6.47449	Sterimol/L: 16.7225

Surface and Volume Properties
Accessible surface: 613.719	Positive charged surface: 347.432	Negative charged surface: 262.66	Volume: 348.125
Hydrophobic surface: 463.384	Hydrophilic surface: 150.335

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02171401
MAYBRIDGE-ZINC04365010