MMsINC Database Search


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MMsINC code: MMs00391230

Type: Neutral
Formula: C₂₂H₂₉FN₆+2

SMILES:

Fc1ccc(cc1)Cn1nnnc1C([NH+]1CC[NH+](CC1)Cc1ccccc1)CC

InChI:

InChI=1/C22H27FN6/c1-2-21(22-24-25-26-29(22)17-19-8-10-20(23)11-9-19)28-14-12-27(13-15-28)16-18-6-4-3-5-7-18/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)=111.229 kcal/mol

Physical Properties
Molecular Weight: 396.514 g/mol	logS: -3.29045	SlogP: 0.9235	Reactive groups: 0

Topological Properties
Globularity: 0.15285	Sterimol/B1: 2.55162	Sterimol/B2: 2.73556	Sterimol/B3: 6.94374
Sterimol/B4: 9.10361	Sterimol/L: 16.2722

Surface and Volume Properties
Accessible surface: 658.873	Positive charged surface: 406.93	Negative charged surface: 218.549	Volume: 401.625
Hydrophobic surface: 571.773	Hydrophilic surface: 87.1

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

MMs00391232
ASINEX-ZINC04873477