MMsINC Database Search


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MMsINC code: MMs00644304

Type: Neutral
Formula: C₁₆H₂₅F₃N₂+2

SMILES:

FC(F)(F)c1ccccc1C[NH2+]C1CC[NH+](CC1)CCC

InChI:

InChI=1/C16H23F3N2/c1-2-9-21-10-7-14(8-11-21)20-12-13-5-3-4-6-15(13)16(17,18)19/h3-6,14,20H,2,7-12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6418 kcal/mol

Physical Properties
Molecular Weight: 302.384 g/mol	logS: -3.1124	SlogP: 1.804	Reactive groups: 0

Topological Properties
Globularity: 0.0545966	Sterimol/B1: 3.17526	Sterimol/B2: 3.43866	Sterimol/B3: 3.91279
Sterimol/B4: 4.63058	Sterimol/L: 17.4452

Surface and Volume Properties
Accessible surface: 544.807	Positive charged surface: 365.406	Negative charged surface: 179.401	Volume: 294.75
Hydrophobic surface: 411.743	Hydrophilic surface: 133.064

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

MMs00644305
CHEMBRIDGE-ZINC00759119