MMsINC Database Search


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

MMsINC code: MMs00821082

Type: Ionized
Formula: C₁₆H₁₉N₂O₃+

SMILES:

OCC[NH+](Cc1cc([N+](=O)[O-])ccc1)Cc1ccccc1

InChI:

InChI=1/C16H18N2O3/c19-10-9-17(12-14-5-2-1-3-6-14)13-15-7-4-8-16(11-15)18(20)21/h1-8,11,19H,9-10,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5446 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -3.58753	SlogP: 1.705	Reactive groups: 0

Topological Properties
Globularity: 0.284156	Sterimol/B1: 2.29495	Sterimol/B2: 4.13708	Sterimol/B3: 5.03556
Sterimol/B4: 7.13756	Sterimol/L: 13.8291

Surface and Volume Properties
Accessible surface: 521.848	Positive charged surface: 312.671	Negative charged surface: 209.178	Volume: 286.875
Hydrophobic surface: 397.082	Hydrophilic surface: 124.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00821081
CHEMBRIDGE-ZINC04988972