MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ASINEX-ZINC04860134

MMsINC code: MMs00387133

Type: Tautomer
Formula: C₂₄H₃₂N₆+2

SMILES:

[NH+]12C(CCC1)C[NH+](CC2)C(c1ccc(cc1)C)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C24H30N6/c1-19-9-11-21(12-10-19)23(29-17-16-28-14-5-8-22(28)18-29)24-25-26-27-30(24)15-13-20-6-3-2-4-7-20/h2-4,6-7,9-12,22-23H,5,8,13-18H2,1H3/p+2/t22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.733 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.562 g/mol	logS: -3.55426	SlogP: 0.62129	Reactive groups: 0

Topological Properties
Globularity: 0.215828	Sterimol/B1: 2.09498	Sterimol/B2: 4.25498	Sterimol/B3: 6.62498
Sterimol/B4: 10.1239	Sterimol/L: 16.2402

Surface and Volume Properties
Accessible surface: 697.579	Positive charged surface: 465.774	Negative charged surface: 198.476	Volume: 423.5
Hydrophobic surface: 627.997	Hydrophilic surface: 69.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00387132
ASINEX-ZINC04860134