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MMsINC code: MMs00579850

Type: Ionized
Formula: C₂₂H₂₄FN₂O₂+

SMILES:

Fc1ccc(cc1)C1CC[NH+](CC1)C1CC(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C22H23FN2O2/c23-19-8-6-17(7-9-19)18-10-12-24(13-11-18)20-14-21(26)25(22(20)27)15-16-4-2-1-3-5-16/h1-9,18,20H,10-15H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.267 kcal/mol

Physical Properties
Molecular Weight: 367.444 g/mol	logS: -4.26788	SlogP: 2.1821	Reactive groups: 0

Topological Properties
Globularity: 0.126823	Sterimol/B1: 2.46381	Sterimol/B2: 3.50809	Sterimol/B3: 4.26949
Sterimol/B4: 9.01654	Sterimol/L: 15.7943

Surface and Volume Properties
Accessible surface: 603.633	Positive charged surface: 378.72	Negative charged surface: 224.914	Volume: 360.875
Hydrophobic surface: 520.346	Hydrophilic surface: 83.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00579849
CHEMBLOCK-ZINC04784461