MMsINC Database Search


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

MMsINC code: MMs00321557

Type: Neutral
Formula: C₂₁H₂₆N₆

SMILES:

[nH]1c2c(nc1CCCN)cc(cc2)Cc1cc2nc([nH]c2cc1)CCCN

InChI:

InChI=1/C21H26N6/c22-9-1-3-20-24-16-7-5-14(12-18(16)26-20)11-15-6-8-17-19(13-15)27-21(25-17)4-2-10-23/h5-8,12-13H,1-4,9-11,22-23H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2199 kcal/mol

Physical Properties
Molecular Weight: 362.481 g/mol	logS: -3.86062	SlogP: 2.81251	Reactive groups: 0

Topological Properties
Globularity: 0.0537483	Sterimol/B1: 3.04303	Sterimol/B2: 3.38578	Sterimol/B3: 5.0594
Sterimol/B4: 6.81711	Sterimol/L: 23.5027

Surface and Volume Properties
Accessible surface: 699.961	Positive charged surface: 533.276	Negative charged surface: 166.686	Volume: 367.875
Hydrophobic surface: 479.272	Hydrophilic surface: 220.689

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Ions/Tautomers related molecules

MMs00321560
ASINEX-ZINC04247193