MMsINC Database Search


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

MMsINC code: MMs02386455

Type: Neutral
Formula: C₁₉H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1)\C=C/C1=[N+](c2c(cccc2)C1(C)C)C

InChI:

InChI=1/C19H19N2O2/c1-19(2)16-9-4-5-10-17(16)20(3)18(19)12-11-14-7-6-8-15(13-14)21(22)23/h4-13H,1-3H3/q+1/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.332 kcal/mol

Physical Properties
Molecular Weight: 307.373 g/mol	logS: -5.3615	SlogP: 4.3142	Reactive groups: 0

Topological Properties
Globularity: 0.171487	Sterimol/B1: 2.81544	Sterimol/B2: 3.38582	Sterimol/B3: 4.23992
Sterimol/B4: 7.57641	Sterimol/L: 13.606

Surface and Volume Properties
Accessible surface: 505.052	Positive charged surface: 276.704	Negative charged surface: 228.348	Volume: 300.5
Hydrophobic surface: 388.836	Hydrophilic surface: 116.216

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:

Ions/Tautomers related molecules: no related molecules available.