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MMsINC code: MMs02105216

Type: Neutral
Formula: C₁₉H₂₉N₅S+2

SMILES:

s1c(cnc1N1CC[NH+](CC1)C)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H27N5S/c1-21-7-11-24(12-8-21)19-20-15-18(25-19)16-22-9-13-23(14-10-22)17-5-3-2-4-6-17/h2-6,15H,7-14,16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.417 kcal/mol

Physical Properties
Molecular Weight: 359.542 g/mol	logS: -2.67657	SlogP: -0.3507	Reactive groups: 0

Topological Properties
Globularity: 0.0444373	Sterimol/B1: 2.95892	Sterimol/B2: 3.80183	Sterimol/B3: 4.48342
Sterimol/B4: 4.71018	Sterimol/L: 21.3075

Surface and Volume Properties
Accessible surface: 650.738	Positive charged surface: 529.76	Negative charged surface: 120.978	Volume: 370.625
Hydrophobic surface: 545.119	Hydrophilic surface: 105.619

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

MMs02105217
KEYORGANICS-ZINC01399125