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MMsINC code: MMs00332949

Type: Ionized
Formula: C₂₁H₂₅FN₃O₂+

SMILES:

Fc1ccccc1CNC(=O)C[NH+]1CCC(NC(=O)c2ccccc2)CC1

InChI:

InChI=1/C21H24FN3O2/c22-19-9-5-4-8-17(19)14-23-20(26)15-25-12-10-18(11-13-25)24-21(27)16-6-2-1-3-7-16/h1-9,18H,10-15H2,(H,23,26)(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3923 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -4.19234	SlogP: 1.1856	Reactive groups: 0

Topological Properties
Globularity: 0.0469821	Sterimol/B1: 3.12189	Sterimol/B2: 4.28615	Sterimol/B3: 4.30533
Sterimol/B4: 6.70631	Sterimol/L: 18.8638

Surface and Volume Properties
Accessible surface: 668.375	Positive charged surface: 433.325	Negative charged surface: 235.049	Volume: 366.5
Hydrophobic surface: 560.043	Hydrophilic surface: 108.332

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:

MMs00332948
ASINEX-ZINC04400249