MMsINC Database Search


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

MMsINC code: MMs01847071

Type: Ionized
Formula: C₁₈H₂₃N₆O₂+

SMILES:

O1CC[NH+](CC1)CCNc1ncnc2n(ncc12)-c1ccc(OC)cc1

InChI:

InChI=1/C18H22N6O2/c1-25-15-4-2-14(3-5-15)24-18-16(12-22-24)17(20-13-21-18)19-6-7-23-8-10-26-11-9-23/h2-5,12-13H,6-11H2,1H3,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.37 kcal/mol

Physical Properties
Molecular Weight: 355.422 g/mol	logS: -3.37591	SlogP: 0.1511	Reactive groups: 0

Topological Properties
Globularity: 0.0120019	Sterimol/B1: 2.97656	Sterimol/B2: 3.33736	Sterimol/B3: 3.3995
Sterimol/B4: 5.58059	Sterimol/L: 21.9217

Surface and Volume Properties
Accessible surface: 642.424	Positive charged surface: 516.775	Negative charged surface: 119.935	Volume: 343.75
Hydrophobic surface: 514.18	Hydrophilic surface: 128.244

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs01847070
IBS-ZINC02375942