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MMsINC code: MMs00080966

Type: Neutral
Formula: C₂₂H₁₉N₄+

SMILES:

[nH+]1c2n(c3c1cccc3)C(NCc1ccccc1)=C1C(CCC1)=C2C#N

InChI:

InChI=1/C22H18N4/c23-13-18-16-9-6-10-17(16)21(24-14-15-7-2-1-3-8-15)26-20-12-5-4-11-19(20)25-22(18)26/h1-5,7-8,11-12,24H,6,9-10,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2748 kcal/mol

Physical Properties
Molecular Weight: 339.422 g/mol	logS: -5.4439	SlogP: 4.15488	Reactive groups: 0

Topological Properties
Globularity: 0.0621287	Sterimol/B1: 3.40803	Sterimol/B2: 3.4536	Sterimol/B3: 5.1122
Sterimol/B4: 8.00159	Sterimol/L: 16.021

Surface and Volume Properties
Accessible surface: 583.999	Positive charged surface: 364.103	Negative charged surface: 219.895	Volume: 338.75
Hydrophobic surface: 454.71	Hydrophilic surface: 129.289

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

MMs00080967
ASINEX-ZINC00135268