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MMsINC code: MMs00252632

Type: Neutral
Formula: C₂₃H₂₈FN₇+2

SMILES:

Fc1cc2[nH+]c(n(c2cc1)C1CC[NH+](CC1)Cc1nnnn1CCc1ccccc1)C

InChI:

InChI=1/C23H26FN7/c1-17-25-21-15-19(24)7-8-22(21)31(17)20-10-12-29(13-11-20)16-23-26-27-28-30(23)14-9-18-5-3-2-4-6-18/h2-8,15,20H,9-14,16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8347 kcal/mol

Physical Properties
Molecular Weight: 421.524 g/mol	logS: -3.66103	SlogP: 2.18039	Reactive groups: 0

Topological Properties
Globularity: 0.114794	Sterimol/B1: 2.82506	Sterimol/B2: 3.61547	Sterimol/B3: 6.63403
Sterimol/B4: 7.50612	Sterimol/L: 17.5888

Surface and Volume Properties
Accessible surface: 708.593	Positive charged surface: 428.805	Negative charged surface: 244.892	Volume: 413.375
Hydrophobic surface: 603.82	Hydrophilic surface: 104.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs00252633
ASINEX-ZINC01380412