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MMsINC code: MMs01927665

Type: Neutral
Formula: C₂₀H₂₁N₆+

SMILES:

[nH+]1ccccc1N1CCN(CC1)c1ncnc2c3c([nH]c12)cccc3C

InChI:

InChI=1/C20H20N6/c1-14-5-4-6-15-17(14)18-19(24-15)20(23-13-22-18)26-11-9-25(10-12-26)16-7-2-3-8-21-16/h2-8,13,24H,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.604 kcal/mol

Physical Properties
Molecular Weight: 345.43 g/mol	logS: -4.00503	SlogP: 2.56022	Reactive groups: 0

Topological Properties
Globularity: 0.0383197	Sterimol/B1: 3.36753	Sterimol/B2: 3.43574	Sterimol/B3: 4.65731
Sterimol/B4: 6.02655	Sterimol/L: 18.6805

Surface and Volume Properties
Accessible surface: 611.983	Positive charged surface: 445.455	Negative charged surface: 160.302	Volume: 341.75
Hydrophobic surface: 477.248	Hydrophilic surface: 134.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs01927666
IBS-ZINC05177982