MMsINC Database Search


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

MMsINC code: MMs01728091

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

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

InChI:

InChI=1/C10H14N2O2/c1-3-11(4-2)9-5-7-10(8-6-9)12(13)14/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8503 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -2.75694	SlogP: 2.441	Reactive groups: 0

Topological Properties
Globularity: 0.0935351	Sterimol/B1: 2.23926	Sterimol/B2: 2.36516	Sterimol/B3: 3.68757
Sterimol/B4: 6.59876	Sterimol/L: 11.2324

Surface and Volume Properties
Accessible surface: 402.781	Positive charged surface: 223.515	Negative charged surface: 179.265	Volume: 191.5
Hydrophobic surface: 261.246	Hydrophilic surface: 141.535

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.