MMsINC Database Search


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

MMsINC code: MMs02409873

Type: Ionized
Formula: C₁₆H₂₁N₆O+

SMILES:

Oc1ccc(Nc2ncnc3[nH]cnc23)cc1C[NH+](CC)CC

InChI:

InChI=1/C16H20N6O/c1-3-22(4-2)8-11-7-12(5-6-13(11)23)21-16-14-15(18-9-17-14)19-10-20-16/h5-7,9-10,23H,3-4,8H2,1-2H3,(H2,17,18,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1209 kcal/mol

Physical Properties
Molecular Weight: 313.385 g/mol	logS: -3.54305	SlogP: 1.4932	Reactive groups: 0

Topological Properties
Globularity: 0.0398472	Sterimol/B1: 3.27839	Sterimol/B2: 4.04396	Sterimol/B3: 4.79773
Sterimol/B4: 5.04814	Sterimol/L: 17.7522

Surface and Volume Properties
Accessible surface: 573.841	Positive charged surface: 441.337	Negative charged surface: 132.504	Volume: 309.75
Hydrophobic surface: 359.329	Hydrophilic surface: 214.512

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

MMs02409872
NCID-ZINC04823161