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MMsINC code: MMs00563059

Type: Neutral
Formula: C₂₃H₂₅N₄S+

SMILES:

S=C(Nc1cccnc1)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24N4S/c28-23(25-21-12-7-13-24-18-21)27-16-14-26(15-17-27)22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,22H,14-17H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.142 kcal/mol

Physical Properties
Molecular Weight: 389.547 g/mol	logS: -5.07578	SlogP: 2.864	Reactive groups: 0

Topological Properties
Globularity: 0.112104	Sterimol/B1: 2.65389	Sterimol/B2: 3.81768	Sterimol/B3: 4.09359
Sterimol/B4: 9.38531	Sterimol/L: 17.8288

Surface and Volume Properties
Accessible surface: 678.773	Positive charged surface: 436.539	Negative charged surface: 242.233	Volume: 398.75
Hydrophobic surface: 581.997	Hydrophilic surface: 96.776

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

MMs00563060
CHEMBLOCK-ZINC04622342