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MMsINC code: MMs01073734

Type: Ionized
Formula: C₁₆H₂₂FN₂O₂+

SMILES:

Fc1ccc(cc1)C(=O)N1CCC([NH+]2CCOCC2)CC1

InChI:

InChI=1/C16H21FN2O2/c17-14-3-1-13(2-4-14)16(20)19-7-5-15(6-8-19)18-9-11-21-12-10-18/h1-4,15H,5-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2502 kcal/mol

Physical Properties
Molecular Weight: 293.362 g/mol	logS: -2.43736	SlogP: 0.3454	Reactive groups: 0

Topological Properties
Globularity: 0.0959252	Sterimol/B1: 2.38982	Sterimol/B2: 3.89394	Sterimol/B3: 5.0545
Sterimol/B4: 5.09704	Sterimol/L: 15.4427

Surface and Volume Properties
Accessible surface: 524.443	Positive charged surface: 380.948	Negative charged surface: 143.495	Volume: 285.375
Hydrophobic surface: 460.731	Hydrophilic surface: 63.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01073733
CHEMSTAR-ZINC00207599