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MMsINC code: MMs01920736

Type: Neutral
Formula: C₁₇H₂₂N₅+

SMILES:

[NH+]1(CCCCC1)CCNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C17H21N5/c1-4-9-22(10-5-1)11-8-18-17-16-15(19-12-20-17)13-6-2-3-7-14(13)21-16/h2-3,6-7,12,21H,1,4-5,8-11H2,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.854 kcal/mol

Physical Properties
Molecular Weight: 296.398 g/mol	logS: -3.12849	SlogP: 1.5918	Reactive groups: 0

Topological Properties
Globularity: 0.0226301	Sterimol/B1: 3.28864	Sterimol/B2: 3.33038	Sterimol/B3: 4.25806
Sterimol/B4: 5.50344	Sterimol/L: 18.66

Surface and Volume Properties
Accessible surface: 568.246	Positive charged surface: 426.163	Negative charged surface: 136.375	Volume: 301.625
Hydrophobic surface: 443.299	Hydrophilic surface: 124.947

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01920737
IBS-ZINC05067366