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MMsINC code: MMs00722821

Type: Neutral
Formula: C₂₀H₂₇N₄S+

SMILES:

S=C(Nc1ccc(cc1)CCCC)N1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C20H26N4S/c1-2-3-6-17-8-10-18(11-9-17)22-20(25)24-15-13-23(14-16-24)19-7-4-5-12-21-19/h4-5,7-12H,2-3,6,13-16H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2229 kcal/mol

Physical Properties
Molecular Weight: 355.53 g/mol	logS: -5.69468	SlogP: 3.36227	Reactive groups: 0

Topological Properties
Globularity: 0.0517261	Sterimol/B1: 2.69226	Sterimol/B2: 3.16532	Sterimol/B3: 3.93623
Sterimol/B4: 10.3559	Sterimol/L: 17.4441

Surface and Volume Properties
Accessible surface: 664.373	Positive charged surface: 460.682	Negative charged surface: 203.691	Volume: 367.75
Hydrophobic surface: 507.755	Hydrophilic surface: 156.618

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

MMs00722822
CHEMBRIDGE-ZINC02836194