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MMsINC code: MMs00063959

Type: Neutral
Formula: C₂₂H₂₁N₄+

SMILES:

[nH+]1c2n(c3c1cccc3)C(NCc1ccccc1)=C(CC)C(C)=C2C#N

InChI:

InChI=1/C22H20N4/c1-3-17-15(2)18(13-23)22-25-19-11-7-8-12-20(19)26(22)21(17)24-14-16-9-5-4-6-10-16/h4-12,24H,3,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2025 kcal/mol

Physical Properties
Molecular Weight: 341.438 g/mol	logS: -5.54594	SlogP: 4.40088	Reactive groups: 0

Topological Properties
Globularity: 0.122261	Sterimol/B1: 3.33935	Sterimol/B2: 3.57797	Sterimol/B3: 4.12656
Sterimol/B4: 8.69863	Sterimol/L: 14.4978

Surface and Volume Properties
Accessible surface: 593.935	Positive charged surface: 359.19	Negative charged surface: 234.746	Volume: 350.125
Hydrophobic surface: 458.46	Hydrophilic surface: 135.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00063960
ASINEX-ZINC00045595