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MMsINC code: MMs00235742

Type: Neutral
Formula: C₂₀H₂₃N₄S+

SMILES:

S=C(Nc1ccccc1C)N1CCC(CC1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C20H22N4S/c1-14-6-2-3-7-16(14)23-20(25)24-12-10-15(11-13-24)19-21-17-8-4-5-9-18(17)22-19/h2-9,15H,10-13H2,1H3,(H,21,22)(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5984 kcal/mol

Physical Properties
Molecular Weight: 351.498 g/mol	logS: -5.41969	SlogP: 3.86682	Reactive groups: 0

Topological Properties
Globularity: 0.0845769	Sterimol/B1: 2.50135	Sterimol/B2: 2.54608	Sterimol/B3: 6.16239
Sterimol/B4: 6.70581	Sterimol/L: 17.8654

Surface and Volume Properties
Accessible surface: 617.447	Positive charged surface: 385.888	Negative charged surface: 231.558	Volume: 351.25
Hydrophobic surface: 489.87	Hydrophilic surface: 127.577

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00235743
ASINEX-ZINC01327167