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MMsINC code: MMs00388434

Type: Neutral
Formula: C₁₈H₂₅N₇+2

SMILES:

[nH+]1c2cc(ccc2[nH]c1C1CC[NH+](CC1)Cc1nnnn1C1CC1)C

InChI:

InChI=1/C18H23N7/c1-12-2-5-15-16(10-12)20-18(19-15)13-6-8-24(9-7-13)11-17-21-22-23-25(17)14-3-4-14/h2,5,10,13-14H,3-4,6-9,11H2,1H3,(H,19,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5428 kcal/mol

Physical Properties
Molecular Weight: 339.447 g/mol	logS: -2.41809	SlogP: 0.93622	Reactive groups: 0

Topological Properties
Globularity: 0.0359476	Sterimol/B1: 3.10931	Sterimol/B2: 3.24152	Sterimol/B3: 4.05145
Sterimol/B4: 5.15882	Sterimol/L: 20.5233

Surface and Volume Properties
Accessible surface: 624.328	Positive charged surface: 424.605	Negative charged surface: 165.678	Volume: 338.625
Hydrophobic surface: 475.638	Hydrophilic surface: 148.69

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

MMs00388435
ASINEX-ZINC04861779