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MMsINC code: MMs00544968

Type: Neutral
Formula: C₂₃H₂₆N₈+2

SMILES:

[nH+]1ccn(c1)-c1nc(nc(n1)N(c1ccccc1)c1ccccc1)N1CC[NH+](CC1)C

InChI:

InChI=1/C23H24N8/c1-28-14-16-29(17-15-28)21-25-22(30-13-12-24-18-30)27-23(26-21)31(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18H,14-17H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9123 kcal/mol

Physical Properties
Molecular Weight: 414.517 g/mol	logS: -6.078	SlogP: 1.2809	Reactive groups: 0

Topological Properties
Globularity: 0.0673286	Sterimol/B1: 2.56161	Sterimol/B2: 4.46668	Sterimol/B3: 6.81225
Sterimol/B4: 8.77209	Sterimol/L: 17.1576

Surface and Volume Properties
Accessible surface: 697.075	Positive charged surface: 557.977	Negative charged surface: 139.098	Volume: 417.875
Hydrophobic surface: 500.941	Hydrophilic surface: 196.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs00544970
CHEMBLOCK-ZINC04171629