MMsINC Database Search


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MMsINC code: MMs00105091

Type: Ionized
Formula: C₂₂H₂₂FN₂O+

SMILES:

Fc1ccccc1C(=O)N1CC[NH+](CC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21FN2O/c23-21-11-4-3-10-20(21)22(26)25-14-12-24(13-15-25)16-18-8-5-7-17-6-1-2-9-19(17)18/h1-11H,12-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6057 kcal/mol

Physical Properties
Molecular Weight: 349.429 g/mol	logS: -5.38812	SlogP: 2.7862	Reactive groups: 0

Topological Properties
Globularity: 0.109258	Sterimol/B1: 2.21535	Sterimol/B2: 3.74689	Sterimol/B3: 5.83215
Sterimol/B4: 6.36302	Sterimol/L: 16.1135

Surface and Volume Properties
Accessible surface: 599.473	Positive charged surface: 366.508	Negative charged surface: 224.32	Volume: 351.25
Hydrophobic surface: 550.734	Hydrophilic surface: 48.739

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

search links for this molecule:

Parent related molecule:

MMs00105090
ASINEX-ZINC00273084