MMsINC Database Search


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MMsINC code: MMs00392247

Type: Neutral
Formula: C₂₂H₂₉FN₆+2

SMILES:

Fc1ccccc1C([NH+]1CC[NH+](CC1)CC)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C22H27FN6/c1-2-27-14-16-28(17-15-27)21(19-10-6-7-11-20(19)23)22-24-25-26-29(22)13-12-18-8-4-3-5-9-18/h3-11,21H,2,12-17H2,1H3/p+2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.359 kcal/mol

Physical Properties
Molecular Weight: 396.514 g/mol	logS: -3.15015	SlogP: 0.30947	Reactive groups: 0

Topological Properties
Globularity: 0.222442	Sterimol/B1: 2.70916	Sterimol/B2: 3.1614	Sterimol/B3: 7.46389
Sterimol/B4: 8.3462	Sterimol/L: 17.2785

Surface and Volume Properties
Accessible surface: 662.22	Positive charged surface: 420.029	Negative charged surface: 209.804	Volume: 401.375
Hydrophobic surface: 570.748	Hydrophilic surface: 91.472

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs00392248
ASINEX-ZINC04875432