MMsINC Database Search


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MMsINC code: MMs00403442

Type: Ionized
Formula: C₁₆H₂₂FN₆O+

SMILES:

Fc1ccc(cc1)Cn1nnnc1C[NH+]1CCC(NC(=O)C)CC1

InChI:

InChI=1/C16H21FN6O/c1-12(24)18-15-6-8-22(9-7-15)11-16-19-20-21-23(16)10-13-2-4-14(17)5-3-13/h2-5,15H,6-11H2,1H3,(H,18,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5921 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -1.70354	SlogP: 0.0767	Reactive groups: 0

Topological Properties
Globularity: 0.175768	Sterimol/B1: 3.24422	Sterimol/B2: 4.66196	Sterimol/B3: 5.01963
Sterimol/B4: 5.2539	Sterimol/L: 14.7386

Surface and Volume Properties
Accessible surface: 542.286	Positive charged surface: 335.073	Negative charged surface: 173.984	Volume: 316.625
Hydrophobic surface: 428.368	Hydrophilic surface: 113.918

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00403441
ASINEX-ZINC04910295