MMsINC Database Search


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

MMsINC code: MMs00706465

Type: Neutral
Formula: C₂₄H₂₂N₅+

SMILES:

[nH+]1c2cc(Nc3nnc(c4c3cccc4)C)ccc2n(Cc2ccccc2)c1C

InChI:

InChI=1/C24H21N5/c1-16-20-10-6-7-11-21(20)24(28-27-16)26-19-12-13-23-22(14-19)25-17(2)29(23)15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3258 kcal/mol

Physical Properties
Molecular Weight: 380.475 g/mol	logS: -6.29192	SlogP: 5.07374	Reactive groups: 0

Topological Properties
Globularity: 0.0485875	Sterimol/B1: 2.55503	Sterimol/B2: 3.52744	Sterimol/B3: 4.21195
Sterimol/B4: 7.72333	Sterimol/L: 19.3244

Surface and Volume Properties
Accessible surface: 667.646	Positive charged surface: 397.012	Negative charged surface: 260.254	Volume: 383.75
Hydrophobic surface: 572.749	Hydrophilic surface: 94.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs00706466
CHEMBRIDGE-ZINC02296422