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MMsINC code: MMs00388554

Type: Neutral
Formula: C₂₁H₂₇N₄S+

SMILES:

S=C(N(Cc1ccc(cc1)C)CCc1[nH+]c2c([nH]1)cccc2)NCCC

InChI:

InChI=1/C21H26N4S/c1-3-13-22-21(26)25(15-17-10-8-16(2)9-11-17)14-12-20-23-18-6-4-5-7-19(18)24-20/h4-11H,3,12-15H2,1-2H3,(H,22,26)(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.521 kcal/mol

Physical Properties
Molecular Weight: 367.541 g/mol	logS: -5.77922	SlogP: 3.88599	Reactive groups: 0

Topological Properties
Globularity: 0.100248	Sterimol/B1: 2.76154	Sterimol/B2: 5.36685	Sterimol/B3: 5.46839
Sterimol/B4: 6.54958	Sterimol/L: 16.5798

Surface and Volume Properties
Accessible surface: 640.471	Positive charged surface: 423.115	Negative charged surface: 217.356	Volume: 380.25
Hydrophobic surface: 504.458	Hydrophilic surface: 136.013

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

MMs00388555
ASINEX-ZINC04861863