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MMsINC code: MMs02134382

Type: Neutral
Formula: C₁₈H₂₁N₄S+

SMILES:

s1c2c(ncnc2NC2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C18H20N4S/c1-2-4-14(5-3-1)12-22-9-6-15(7-10-22)21-18-17-16(8-11-23-17)19-13-20-18/h1-5,8,11,13,15H,6-7,9-10,12H2,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9422 kcal/mol

Physical Properties
Molecular Weight: 325.46 g/mol	logS: -4.05847	SlogP: 2.6171	Reactive groups: 0

Topological Properties
Globularity: 0.0939903	Sterimol/B1: 2.86374	Sterimol/B2: 2.97116	Sterimol/B3: 5.14506
Sterimol/B4: 5.77569	Sterimol/L: 17.3473

Surface and Volume Properties
Accessible surface: 584.579	Positive charged surface: 386.073	Negative charged surface: 198.506	Volume: 322.25
Hydrophobic surface: 488.678	Hydrophilic surface: 95.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02134383
MAYBRIDGE-ZINC00116559