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IFLAB-ZINC04303787

MMsINC code: MMs02037307

Type: Ionized
Formula: C₂₂H₂₇FN₃O₃+

SMILES:

Fc1ccc(N2CC[NH+](CC2)C(CNC(=O)CC)c2cc3OCOc3cc2)cc1

InChI:

InChI=1/C22H26FN3O3/c1-2-22(27)24-14-19(16-3-8-20-21(13-16)29-15-28-20)26-11-9-25(10-12-26)18-6-4-17(23)5-7-18/h3-8,13,19H,2,9-12,14-15H2,1H3,(H,24,27)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2642 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.474 g/mol	logS: -3.73431	SlogP: 1.6223	Reactive groups: 0

Topological Properties
Globularity: 0.143922	Sterimol/B1: 2.56895	Sterimol/B2: 3.45137	Sterimol/B3: 4.5778
Sterimol/B4: 12.8139	Sterimol/L: 15.454

Surface and Volume Properties
Accessible surface: 665.32	Positive charged surface: 471.197	Negative charged surface: 194.123	Volume: 385.125
Hydrophobic surface: 542.225	Hydrophilic surface: 123.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02037306
IFLAB-ZINC04303787