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MMsINC code: MMs00234139

Type: Ionized
Formula: C₁₉H₂₄FN₆O₃+

SMILES:

Fc1ccccc1Cn1c2c(nc1N1CC[NH+](CC1)CCO)N(C)C(=O)NC2=O

InChI:

InChI=1/C19H23FN6O3/c1-23-16-15(17(28)22-19(23)29)26(12-13-4-2-3-5-14(13)20)18(21-16)25-8-6-24(7-9-25)10-11-27/h2-5,27H,6-12H2,1H3,(H,22,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0685 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -3.20615	SlogP: -0.6663	Reactive groups: 0

Topological Properties
Globularity: 0.123902	Sterimol/B1: 2.22335	Sterimol/B2: 2.44285	Sterimol/B3: 5.35012
Sterimol/B4: 10.4367	Sterimol/L: 16.1949

Surface and Volume Properties
Accessible surface: 620.531	Positive charged surface: 469.984	Negative charged surface: 150.547	Volume: 367.25
Hydrophobic surface: 410.591	Hydrophilic surface: 209.94

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:

MMs00234138
ASINEX-ZINC01262286