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ASINEX-ZINC04909868

MMsINC code: MMs00403242

Type: Ionized
Formula: C₂₂H₂₅FN₃O₄+

SMILES:

Fc1ccccc1C(=O)NC1CC[NH+](CC1)CC(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C22H24FN3O4/c23-18-4-2-1-3-17(18)22(28)25-15-7-9-26(10-8-15)14-21(27)24-16-5-6-19-20(13-16)30-12-11-29-19/h1-6,13,15H,7-12,14H2,(H,24,27)(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6168 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.457 g/mol	logS: -4.4979	SlogP: 1.0127	Reactive groups: 0

Topological Properties
Globularity: 0.0276847	Sterimol/B1: 2.68829	Sterimol/B2: 3.25392	Sterimol/B3: 4.0069
Sterimol/B4: 7.55668	Sterimol/L: 22.0995

Surface and Volume Properties
Accessible surface: 704.451	Positive charged surface: 482.998	Negative charged surface: 221.453	Volume: 386
Hydrophobic surface: 586.47	Hydrophilic surface: 117.981

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00403241
ASINEX-ZINC04909868