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ASINEX-ZINC04882226

MMsINC code: MMs00393023

Type: Ionized
Formula: C₂₁H₂₄FN₂O+

SMILES:

Fc1cc(ccc1)C(=O)NC1CC2[NH+](C(C1)CC2)Cc1ccccc1

InChI:

InChI=1/C21H23FN2O/c22-17-8-4-7-16(11-17)21(25)23-18-12-19-9-10-20(13-18)24(19)14-15-5-2-1-3-6-15/h1-8,11,18-20H,9-10,12-14H2,(H,23,25)/p+1/t18-,19+,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6444 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 339.434 g/mol	logS: -4.57215	SlogP: 2.6004	Reactive groups: 0

Topological Properties
Globularity: 0.0751098	Sterimol/B1: 2.33285	Sterimol/B2: 4.2465	Sterimol/B3: 4.37191
Sterimol/B4: 5.38378	Sterimol/L: 18.0682

Surface and Volume Properties
Accessible surface: 593.257	Positive charged surface: 357.666	Negative charged surface: 235.592	Volume: 341.375
Hydrophobic surface: 550.363	Hydrophilic surface: 42.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00393022
ASINEX-ZINC04882226