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MMsINC code: MMs02645058

Type: Ionized
Formula: C₁₈H₂₅N₄OS+

SMILES:

S=C(Nc1ccc(OCC)cc1)NCC([NH+](C)C)c1cccnc1

InChI:

InChI=1/C18H24N4OS/c1-4-23-16-9-7-15(8-10-16)21-18(24)20-13-17(22(2)3)14-6-5-11-19-12-14/h5-12,17H,4,13H2,1-3H3,(H2,20,21,24)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0323 kcal/mol

Physical Properties
Molecular Weight: 345.491 g/mol	logS: -3.40568	SlogP: 1.748	Reactive groups: 0

Topological Properties
Globularity: 0.0286521	Sterimol/B1: 3.28459	Sterimol/B2: 3.95507	Sterimol/B3: 4.91207
Sterimol/B4: 6.14155	Sterimol/L: 19.6879

Surface and Volume Properties
Accessible surface: 658.324	Positive charged surface: 470.177	Negative charged surface: 188.147	Volume: 353.875
Hydrophobic surface: 483.586	Hydrophilic surface: 174.738

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02645057
PUBCHEM-ZINC00245386