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MMsINC code: MMs00415715

Type: Ionized
Formula: C₂₂H₂₆FN₂O₂+

SMILES:

Fc1ccc(cc1)CNC(=O)C[NH+]1CCC(CC1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H25FN2O2/c1-16-2-6-18(7-3-16)22(27)19-10-12-25(13-11-19)15-21(26)24-14-17-4-8-20(23)9-5-17/h2-9,19H,10-15H2,1H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5169 kcal/mol

Physical Properties
Molecular Weight: 369.46 g/mol	logS: -4.58152	SlogP: 2.19452	Reactive groups: 0

Topological Properties
Globularity: 0.0288961	Sterimol/B1: 2.93881	Sterimol/B2: 3.38782	Sterimol/B3: 3.69791
Sterimol/B4: 5.87367	Sterimol/L: 22.4832

Surface and Volume Properties
Accessible surface: 677.573	Positive charged surface: 435.033	Negative charged surface: 242.54	Volume: 370.375
Hydrophobic surface: 584.315	Hydrophilic surface: 93.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00415714
ASINEX-ZINC04966901