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MMsINC code: MMs00311806

Type: Neutral
Formula: C₂₄H₂₅N₄+

SMILES:

[nH+]1c2n(c3c1cccc3)C(NCCCC)=C(Cc1ccccc1)C(C)=C2C#N

InChI:

InChI=1/C24H24N4/c1-3-4-14-26-23-19(15-18-10-6-5-7-11-18)17(2)20(16-25)24-27-21-12-8-9-13-22(21)28(23)24/h5-13,26H,3-4,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9281 kcal/mol

Physical Properties
Molecular Weight: 369.492 g/mol	logS: -6.12903	SlogP: 4.56705	Reactive groups: 0

Topological Properties
Globularity: 0.25474	Sterimol/B1: 2.19147	Sterimol/B2: 4.09393	Sterimol/B3: 6.09126
Sterimol/B4: 11.5902	Sterimol/L: 15.3348

Surface and Volume Properties
Accessible surface: 660.851	Positive charged surface: 419.512	Negative charged surface: 241.339	Volume: 389.5
Hydrophobic surface: 519.605	Hydrophilic surface: 141.246

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

MMs00311807
ASINEX-ZINC04160105