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MMsINC code: MMs01885226

Type: Neutral
Formula: C₂₀H₂₆N₅+

SMILES:

[NH+]1(CCN(CC1)c1ncnc2c1[nH]c1c2cccc1)C1CCCCC1

InChI:

InChI=1/C20H25N5/c1-2-6-15(7-3-1)24-10-12-25(13-11-24)20-19-18(21-14-22-20)16-8-4-5-9-17(16)23-19/h4-5,8-9,14-15,23H,1-3,6-7,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2576 kcal/mol

Physical Properties
Molecular Weight: 336.463 g/mol	logS: -4.12527	SlogP: 2.1487	Reactive groups: 0

Topological Properties
Globularity: 0.0552977	Sterimol/B1: 3.45767	Sterimol/B2: 3.54776	Sterimol/B3: 3.886
Sterimol/B4: 7.5071	Sterimol/L: 17.6124

Surface and Volume Properties
Accessible surface: 599.391	Positive charged surface: 452.55	Negative charged surface: 141.946	Volume: 344.875
Hydrophobic surface: 499.478	Hydrophilic surface: 99.913

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

MMs01885227
IBS-ZINC04338185