MMsINC Database Search


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

MMsINC code: MMs00291453

Type: Ionized
Formula: C₁₇H₁₉N₄O₄+

SMILES:

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

InChI:

InChI=1/C17H18N4O4/c22-20(23)16-3-1-14(2-4-16)13-18-9-11-19(12-10-18)15-5-7-17(8-6-15)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)=126.43 kcal/mol

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

Topological Properties
Globularity: 0.0557212	Sterimol/B1: 3.21879	Sterimol/B2: 3.55602	Sterimol/B3: 4.08591
Sterimol/B4: 5.31141	Sterimol/L: 19.0802

Surface and Volume Properties
Accessible surface: 579.366	Positive charged surface: 310.023	Negative charged surface: 269.343	Volume: 313.875
Hydrophobic surface: 385.509	Hydrophilic surface: 193.857

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:

MMs00291452
ASINEX-ZINC03879921