MMsINC Database Search


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MMsINC code: MMs00315627

Type: Ionized
Formula: C₁₇H₁₉N₄O₄+

SMILES:

O=[N+]([O-])c1cc(ccc1)C[NH+]1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.554 kcal/mol

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

Topological Properties
Globularity: 0.0587936	Sterimol/B1: 2.52474	Sterimol/B2: 3.61867	Sterimol/B3: 3.83289
Sterimol/B4: 6.08232	Sterimol/L: 18.9354

Surface and Volume Properties
Accessible surface: 586.493	Positive charged surface: 314.166	Negative charged surface: 272.327	Volume: 316.625
Hydrophobic surface: 392.25	Hydrophilic surface: 194.243

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

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Parent related molecule:

MMs00315626
ASINEX-ZINC04181384