MMsINC Database Search


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MMsINC code: MMs00380898

Type: Neutral
Formula: C₁₈H₂₈FN₆+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)C(CC)c1nnnn1C(C)(C)C

InChI:

InChI=1/C18H27FN6/c1-5-15(17-20-21-22-25(17)18(2,3)4)23-10-12-24(13-11-23)16-9-7-6-8-14(16)19/h6-9,15H,5,10-13H2,1-4H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9987 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -2.58453	SlogP: 1.8304	Reactive groups: 0

Topological Properties
Globularity: 0.119694	Sterimol/B1: 2.42712	Sterimol/B2: 4.25994	Sterimol/B3: 4.47595
Sterimol/B4: 7.92665	Sterimol/L: 16.5953

Surface and Volume Properties
Accessible surface: 593.223	Positive charged surface: 380.619	Negative charged surface: 179.431	Volume: 350.75
Hydrophobic surface: 488.412	Hydrophilic surface: 104.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00380899
ASINEX-ZINC04850006