MMsINC Database Search


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

MMsINC code: MMs00358438

Type: Ionized
Formula: C₁₇H₁₉N₄O₄+

SMILES:

O=[N+]([O-])c1ccccc1C[NH+]1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N4O4/c22-20(23)16-7-5-15(6-8-16)19-11-9-18(10-12-19)13-14-3-1-2-4-17(14)21(24)25/h1-8H,9-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.727 kcal/mol

Physical Properties
Molecular Weight: 343.363 g/mol	logS: -4.68299	SlogP: 1.6745	Reactive groups: 0

Topological Properties
Globularity: 0.0629137	Sterimol/B1: 2.4543	Sterimol/B2: 3.42375	Sterimol/B3: 3.74467
Sterimol/B4: 6.44928	Sterimol/L: 17.9405

Surface and Volume Properties
Accessible surface: 561.823	Positive charged surface: 305.506	Negative charged surface: 256.317	Volume: 314
Hydrophobic surface: 394.397	Hydrophilic surface: 167.426

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

MMs00358437
ASINEX-ZINC04663752