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MMsINC code: MMs00189937

Type: Neutral
Formula: C₂₂H₂₁N₅+2

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1CNc1[nH+]c3c([nH]1)cccc3)cccc2

InChI:

InChI=1/C22H19N5/c1-2-8-16(9-3-1)15-27-20-13-7-6-12-19(20)24-21(27)14-23-22-25-17-10-4-5-11-18(17)26-22/h1-13H,14-15H2,(H2,23,25,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7285 kcal/mol

Physical Properties
Molecular Weight: 355.445 g/mol	logS: -5.83533	SlogP: 3.944	Reactive groups: 0

Topological Properties
Globularity: 0.0826328	Sterimol/B1: 2.13235	Sterimol/B2: 2.98627	Sterimol/B3: 4.4498
Sterimol/B4: 7.54477	Sterimol/L: 17.4982

Surface and Volume Properties
Accessible surface: 599.338	Positive charged surface: 395.183	Negative charged surface: 204.155	Volume: 357.25
Hydrophobic surface: 488.587	Hydrophilic surface: 110.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs00189938
ASINEX-ZINC00845785