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ASINEX-ZINC04909868

MMsINC code: MMs00403241

Type: Neutral
Formula: C₂₂H₂₄FN₃O₄

SMILES:

Fc1ccccc1C(=O)NC1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.049 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.449 g/mol	logS: -4.52229	SlogP: 2.4298	Reactive groups: 0

Topological Properties
Globularity: 0.0449785	Sterimol/B1: 2.47625	Sterimol/B2: 3.45951	Sterimol/B3: 5.28754
Sterimol/B4: 7.0193	Sterimol/L: 20.6375

Surface and Volume Properties
Accessible surface: 694.413	Positive charged surface: 483.784	Negative charged surface: 210.629	Volume: 379
Hydrophobic surface: 603.554	Hydrophilic surface: 90.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00403242
ASINEX-ZINC04909868