MMsINC Database Search


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

MMsINC code: MMs01251939

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O=[N+]([O-])\C=C\c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C12H16N2O2/c1-3-13(4-2)12-7-5-11(6-8-12)9-10-14(15)16/h5-10H,3-4H2,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.246 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.97355	SlogP: 2.7802	Reactive groups: 1

Topological Properties
Globularity: 0.0529991	Sterimol/B1: 2.20113	Sterimol/B2: 2.43148	Sterimol/B3: 3.83281
Sterimol/B4: 6.46566	Sterimol/L: 13.7452

Surface and Volume Properties
Accessible surface: 448.838	Positive charged surface: 254.482	Negative charged surface: 194.356	Volume: 224.625
Hydrophobic surface: 300.454	Hydrophilic surface: 148.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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.