MMsINC Database Search


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MMsINC code: MMs00105006

Type: Ionized
Formula: C₂₂H₂₂FN₂O+

SMILES:

Fc1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8736 kcal/mol

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

Topological Properties
Globularity: 0.0931823	Sterimol/B1: 3.0972	Sterimol/B2: 3.27664	Sterimol/B3: 4.9016
Sterimol/B4: 6.74988	Sterimol/L: 17.4052

Surface and Volume Properties
Accessible surface: 621.372	Positive charged surface: 377.017	Negative charged surface: 233.216	Volume: 347.625
Hydrophobic surface: 567.019	Hydrophilic surface: 54.353

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:

MMs00105005
ASINEX-ZINC00272862