MMsINC Database Search


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MMsINC code: MMs00782658

Type: Neutral
Formula: C₁₇H₂₅F₃N₂+2

SMILES:

FC(F)(F)c1ccccc1C[NH+]1CCC([NH+]2CCCC2)CC1

InChI:

InChI=1/C17H23F3N2/c18-17(19,20)16-6-2-1-5-14(16)13-21-11-7-15(8-12-21)22-9-3-4-10-22/h1-2,5-6,15H,3-4,7-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0424 kcal/mol

Physical Properties
Molecular Weight: 314.395 g/mol	logS: -3.26675	SlogP: 1.5093	Reactive groups: 0

Topological Properties
Globularity: 0.111425	Sterimol/B1: 2.32096	Sterimol/B2: 3.42589	Sterimol/B3: 4.70773
Sterimol/B4: 5.99993	Sterimol/L: 15.7294

Surface and Volume Properties
Accessible surface: 536.066	Positive charged surface: 374.86	Negative charged surface: 161.207	Volume: 301.375
Hydrophobic surface: 425.967	Hydrophilic surface: 110.099

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

MMs00782659
CHEMBRIDGE-ZINC04745762