MMsINC Database Search


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MMsINC code: MMs02289516

Type: Neutral
Formula: C₂₂H₂₃N₆+

SMILES:

[NH+](CCNc1ncnc2nc(c(nc12)-c1ccccc1)-c1ccccc1)(C)C

InChI:

InChI=1/C22H22N6/c1-28(2)14-13-23-21-20-22(25-15-24-21)27-19(17-11-7-4-8-12-17)18(26-20)16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H,23,24,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.321 kcal/mol

Physical Properties
Molecular Weight: 371.468 g/mol	logS: -5.59558	SlogP: 2.3102	Reactive groups: 0

Topological Properties
Globularity: 0.0401493	Sterimol/B1: 2.70225	Sterimol/B2: 4.18524	Sterimol/B3: 5.90317
Sterimol/B4: 7.08315	Sterimol/L: 18.759

Surface and Volume Properties
Accessible surface: 673.546	Positive charged surface: 495.441	Negative charged surface: 174.856	Volume: 378.25
Hydrophobic surface: 501.923	Hydrophilic surface: 171.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs02289517
NCID-ZINC01649542