MMsINC Database Search


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MMsINC code: MMs02108495

Type: Ionized
Formula: C₁₈H₂₅N₄OS+

SMILES:

s1c(cnc1N1CCOCC1)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C18H24N4OS/c1-2-4-16(5-3-1)21-8-6-20(7-9-21)15-17-14-19-18(24-17)22-10-12-23-13-11-22/h1-5,14H,6-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.858 kcal/mol

Physical Properties
Molecular Weight: 345.491 g/mol	logS: -2.94571	SlogP: 1.1512	Reactive groups: 0

Topological Properties
Globularity: 0.0437966	Sterimol/B1: 3.16935	Sterimol/B2: 3.5009	Sterimol/B3: 3.77351
Sterimol/B4: 6.32877	Sterimol/L: 18.9449

Surface and Volume Properties
Accessible surface: 611.021	Positive charged surface: 478.272	Negative charged surface: 132.749	Volume: 343.875
Hydrophobic surface: 535.161	Hydrophilic surface: 75.86

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

search links for this molecule:

Parent related molecule:

MMs02108494
KEYORGANICS-ZINC01404062