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MMsINC code: MMs00401748

Type: Neutral
Formula: C₂₂H₂₁N₃+2

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1\C=C\c1cc[n+](cc1)C)cccc2

InChI:

InChI=1/C22H20N3/c1-24-15-13-18(14-16-24)11-12-22-23-20-9-5-6-10-21(20)25(22)17-19-7-3-2-4-8-19/h2-16H,17H2,1H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7049 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -4.13268	SlogP: 4.1242	Reactive groups: 0

Topological Properties
Globularity: 0.0658856	Sterimol/B1: 3.67764	Sterimol/B2: 4.35586	Sterimol/B3: 4.45822
Sterimol/B4: 6.79841	Sterimol/L: 16.9873

Surface and Volume Properties
Accessible surface: 601.698	Positive charged surface: 420.808	Negative charged surface: 180.89	Volume: 345.75
Hydrophobic surface: 500.089	Hydrophilic surface: 101.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00401749
ASINEX-ZINC04906687