MMsINC Database Search


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MMsINC code: MMs02105213

Type: Neutral
Formula: C₁₈H₂₂N₅S+

SMILES:

s1c(cnc1N1CC[NH+](CC1)Cc1ccccc1)Cn1nccc1

InChI:

InChI=1/C18H21N5S/c1-2-5-16(6-3-1)14-21-9-11-22(12-10-21)18-19-13-17(24-18)15-23-8-4-7-20-23/h1-8,13H,9-12,14-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3209 kcal/mol

Physical Properties
Molecular Weight: 340.475 g/mol	logS: -2.82477	SlogP: 1.8258	Reactive groups: 0

Topological Properties
Globularity: 0.0593141	Sterimol/B1: 3.06713	Sterimol/B2: 3.35303	Sterimol/B3: 4.22054
Sterimol/B4: 5.81273	Sterimol/L: 18.821

Surface and Volume Properties
Accessible surface: 619.202	Positive charged surface: 444.043	Negative charged surface: 175.159	Volume: 339.375
Hydrophobic surface: 527.798	Hydrophilic surface: 91.404

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

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Ions/Tautomers related molecules

MMs02105214
KEYORGANICS-ZINC01399114