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MMsINC code: MMs01765637

Type: Ionized
Formula: C₂₂H₂₆FN₂O+

SMILES:

Fc1ccccc1C[NH+]1CC(CCC1)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C22H25FN2O/c23-21-10-4-3-8-19(21)14-24-12-5-9-20(15-24)22(26)25-13-11-17-6-1-2-7-18(17)16-25/h1-4,6-8,10,20H,5,9,11-16H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4948 kcal/mol

Physical Properties
Molecular Weight: 353.461 g/mol	logS: -3.85413	SlogP: 2.73827	Reactive groups: 0

Topological Properties
Globularity: 0.0789172	Sterimol/B1: 2.97305	Sterimol/B2: 3.11094	Sterimol/B3: 5.40519
Sterimol/B4: 6.47021	Sterimol/L: 18.483

Surface and Volume Properties
Accessible surface: 629.014	Positive charged surface: 415.032	Negative charged surface: 213.983	Volume: 358.375
Hydrophobic surface: 589.075	Hydrophilic surface: 39.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01765636
IBS-ZINC01275932