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MMsINC code: MMs01756247

Type: Neutral
Formula: C₂₄H₂₇N₅+2

SMILES:

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

InChI:

InChI=1/C24H25N5/c1-17-19(15-18-9-5-4-6-10-18)23(26-13-14-28(2)3)29-22-12-8-7-11-21(22)27-24(29)20(17)16-25/h4-12,26H,13-15H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5444 kcal/mol

Physical Properties
Molecular Weight: 385.515 g/mol	logS: -4.95833	SlogP: 1.91145	Reactive groups: 0

Topological Properties
Globularity: 0.362061	Sterimol/B1: 2.40929	Sterimol/B2: 2.55212	Sterimol/B3: 7.33388
Sterimol/B4: 10.8716	Sterimol/L: 14.2908

Surface and Volume Properties
Accessible surface: 668.64	Positive charged surface: 457.51	Negative charged surface: 211.13	Volume: 403.75
Hydrophobic surface: 501.804	Hydrophilic surface: 166.836

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

MMs01756249
IBS-ZINC00639657