MMsINC Database Search


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

MMsINC code: MMs00379094

Type: Neutral
Formula: C₁₈H₂₃N₈+

SMILES:

[NH+]1(CCN(CC1)c1ncccn1)Cc1nnnn1CCc1ccccc1

InChI:

InChI=1/C18H22N8/c1-2-5-16(6-3-1)7-10-26-17(21-22-23-26)15-24-11-13-25(14-12-24)18-19-8-4-9-20-18/h1-6,8-9H,7,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0539 kcal/mol

Physical Properties
Molecular Weight: 351.438 g/mol	logS: -2.11291	SlogP: 0.14367	Reactive groups: 0

Topological Properties
Globularity: 0.0827756	Sterimol/B1: 2.49441	Sterimol/B2: 4.08405	Sterimol/B3: 4.27888
Sterimol/B4: 9.33096	Sterimol/L: 17.3234

Surface and Volume Properties
Accessible surface: 633.713	Positive charged surface: 435.916	Negative charged surface: 163.844	Volume: 347.125
Hydrophobic surface: 538.573	Hydrophilic surface: 95.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00379095
ASINEX-ZINC04848710