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MMsINC code: MMs00665102

Type: Neutral
Formula: C₂₂H₂₂FN₆+

SMILES:

Fc1ccc(cc1)C[NH+]1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C22H21FN6/c23-18-8-6-17(7-9-18)15-27-10-12-28(13-11-27)21-20-14-26-29(22(20)25-16-24-21)19-4-2-1-3-5-19/h1-9,14,16H,10-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.889 kcal/mol

Physical Properties
Molecular Weight: 389.458 g/mol	logS: -5.37672	SlogP: 2.1261	Reactive groups: 0

Topological Properties
Globularity: 0.0289843	Sterimol/B1: 3.39864	Sterimol/B2: 3.61939	Sterimol/B3: 3.73895
Sterimol/B4: 6.58995	Sterimol/L: 20.5275

Surface and Volume Properties
Accessible surface: 666.116	Positive charged surface: 441.122	Negative charged surface: 219.789	Volume: 376.375
Hydrophobic surface: 573.159	Hydrophilic surface: 92.957

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00665103
CHEMBRIDGE-ZINC01123031