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MMsINC code: MMs01438516

Type: Ionized
Formula: C₂₁H₂₇FN₃O₂+

SMILES:

Fc1ccccc1CC(=O)Nc1ccc(cc1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C21H26FN3O2/c1-3-25(4-2)14-13-23-21(27)16-9-11-18(12-10-16)24-20(26)15-17-7-5-6-8-19(17)22/h5-12H,3-4,13-15H2,1-2H3,(H,23,27)(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4289 kcal/mol

Physical Properties
Molecular Weight: 372.464 g/mol	logS: -4.38537	SlogP: 1.66137	Reactive groups: 0

Topological Properties
Globularity: 0.038468	Sterimol/B1: 2.52155	Sterimol/B2: 4.04777	Sterimol/B3: 4.29952
Sterimol/B4: 6.39442	Sterimol/L: 21.2722

Surface and Volume Properties
Accessible surface: 700.84	Positive charged surface: 453.972	Negative charged surface: 246.868	Volume: 376.625
Hydrophobic surface: 559.616	Hydrophilic surface: 141.224

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01438515
ENAMINE-ZINC03432513