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MMsINC code: MMs02049732

Type: Neutral
Formula: C₁₈H₂₄N₇+

SMILES:

[NH+]1(CCN(CC1)c1nc(NCc2ccccc2)c2c(n1)n(nc2)C)C

InChI:

InChI=1/C18H23N7/c1-23-8-10-25(11-9-23)18-21-16(15-13-20-24(2)17(15)22-18)19-12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,19,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8583 kcal/mol

Physical Properties
Molecular Weight: 338.439 g/mol	logS: -3.65608	SlogP: 0.9357	Reactive groups: 0

Topological Properties
Globularity: 0.0570462	Sterimol/B1: 2.18184	Sterimol/B2: 3.6317	Sterimol/B3: 3.76226
Sterimol/B4: 10.6207	Sterimol/L: 17.1751

Surface and Volume Properties
Accessible surface: 630.543	Positive charged surface: 511.306	Negative charged surface: 114.362	Volume: 342.125
Hydrophobic surface: 516.936	Hydrophilic surface: 113.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02049733
IFLAB-ZINC04374957