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MMsINC code: MMs00333807

Type: Ionized
Formula: C₂₀H₂₃FN₃O₃+

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc(ccc1N1CC[NH+](CC1)C)C(OC)=O

InChI:

InChI=1/C20H22FN3O3/c1-23-9-11-24(12-10-23)18-8-5-15(20(26)27-2)13-17(18)22-19(25)14-3-6-16(21)7-4-14/h3-8,13H,9-12H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.939 kcal/mol

Physical Properties
Molecular Weight: 372.42 g/mol	logS: -3.98133	SlogP: 1.1993	Reactive groups: 0

Topological Properties
Globularity: 0.0707182	Sterimol/B1: 2.2999	Sterimol/B2: 3.47408	Sterimol/B3: 3.56968
Sterimol/B4: 9.59647	Sterimol/L: 16.4042

Surface and Volume Properties
Accessible surface: 619.45	Positive charged surface: 440.456	Negative charged surface: 178.993	Volume: 357
Hydrophobic surface: 494.483	Hydrophilic surface: 124.967

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00333806
ASINEX-ZINC04412467