MMsINC Database Search


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

MMsINC code: MMs00733410

Type: Ionized
Formula: C₁₄H₂₁N₂O₄+

SMILES:

O1CC[NH+](CC1)CCCCOc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H20N2O4/c17-16(18)13-3-5-14(6-4-13)20-10-2-1-7-15-8-11-19-12-9-15/h3-6H,1-2,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.572 kcal/mol

Physical Properties
Molecular Weight: 281.332 g/mol	logS: -2.79401	SlogP: 0.6689	Reactive groups: 0

Topological Properties
Globularity: 0.0245961	Sterimol/B1: 2.92246	Sterimol/B2: 3.10342	Sterimol/B3: 3.37145
Sterimol/B4: 4.84116	Sterimol/L: 18.9579

Surface and Volume Properties
Accessible surface: 545.093	Positive charged surface: 378.932	Negative charged surface: 166.162	Volume: 274.75
Hydrophobic surface: 418.816	Hydrophilic surface: 126.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00733409
CHEMBRIDGE-ZINC02880335