MMsINC Database Search


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MMsINC code: MMs00392246

Type: Ionized
Formula: C₂₂H₂₈FN₆+

SMILES:

Fc1ccccc1C(N1CC[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+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8909 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -3.17454	SlogP: 1.72657	Reactive groups: 0

Topological Properties
Globularity: 0.0958549	Sterimol/B1: 4.06848	Sterimol/B2: 4.13932	Sterimol/B3: 4.42641
Sterimol/B4: 6.39334	Sterimol/L: 18.9518

Surface and Volume Properties
Accessible surface: 658.572	Positive charged surface: 419.6	Negative charged surface: 204.538	Volume: 395.25
Hydrophobic surface: 582.851	Hydrophilic surface: 75.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00392244
ASINEX-ZINC04875428