MMsINC Database Search


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MMsINC code: MMs00778850

Type: Neutral
Formula: C₂₂H₂₉F₃N₂+2

SMILES:

FC(F)(F)c1ccccc1C[NH+]1CCC([NH+](Cc2ccccc2)CC)CC1

InChI:

InChI=1/C22H27F3N2/c1-2-27(16-18-8-4-3-5-9-18)20-12-14-26(15-13-20)17-19-10-6-7-11-21(19)22(23,24)25/h3-11,20H,2,12-17H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3387 kcal/mol

Physical Properties
Molecular Weight: 378.482 g/mol	logS: -4.80948	SlogP: 3.202	Reactive groups: 0

Topological Properties
Globularity: 0.0981872	Sterimol/B1: 2.25943	Sterimol/B2: 3.12627	Sterimol/B3: 4.59683
Sterimol/B4: 8.67688	Sterimol/L: 16.4865

Surface and Volume Properties
Accessible surface: 624.71	Positive charged surface: 385.848	Negative charged surface: 238.862	Volume: 379.125
Hydrophobic surface: 501.401	Hydrophilic surface: 123.309

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

MMs00778851
CHEMBRIDGE-ZINC04703475