MMsINC Database Search


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MMsINC code: MMs00405835

Type: Ionized
Formula: C₂₀H₂₂FN₄O+

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2nc([nH]c2cc1)C[NH+]1CCCCC1

InChI:

InChI=1/C20H21FN4O/c21-15-6-4-14(5-7-15)20(26)22-16-8-9-17-18(12-16)24-19(23-17)13-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,22,26)(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0524 kcal/mol

Physical Properties
Molecular Weight: 353.421 g/mol	logS: -4.50258	SlogP: 2.7895	Reactive groups: 0

Topological Properties
Globularity: 0.0349552	Sterimol/B1: 2.81396	Sterimol/B2: 3.16097	Sterimol/B3: 4.159
Sterimol/B4: 7.91763	Sterimol/L: 19.1281

Surface and Volume Properties
Accessible surface: 634.073	Positive charged surface: 421.76	Negative charged surface: 212.314	Volume: 339.875
Hydrophobic surface: 539.447	Hydrophilic surface: 94.626

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00405834
ASINEX-ZINC04937155