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MMsINC code: MMs02732724

Type: Ionized
Formula: C₂₂H₂₇F₂N₂+

SMILES:

Fc1ccc(cc1)C1CCCN(c2c1ccc(F)c2)CC[NH+]1CCCC1

InChI:

InChI=1/C22H26F2N2/c23-18-7-5-17(6-8-18)20-4-3-13-26(15-14-25-11-1-2-12-25)22-16-19(24)9-10-21(20)22/h5-10,16,20H,1-4,11-15H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4673 kcal/mol

Physical Properties
Molecular Weight: 357.468 g/mol	logS: -4.558	SlogP: 3.3756	Reactive groups: 0

Topological Properties
Globularity: 0.129965	Sterimol/B1: 3.90503	Sterimol/B2: 4.56521	Sterimol/B3: 5.08637
Sterimol/B4: 5.81565	Sterimol/L: 17.806

Surface and Volume Properties
Accessible surface: 613.575	Positive charged surface: 422.87	Negative charged surface: 190.705	Volume: 358.625
Hydrophobic surface: 580.602	Hydrophilic surface: 32.973

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02732723
PUBCHEM-ZINC00717558