MMsINC Database Search


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

MMsINC code: MMs00575702

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O1CCN(CC1)CC\C(=N\O)\c1ccccc1

InChI:

InChI=1/C13H18N2O2/c16-14-13(12-4-2-1-3-5-12)6-7-15-8-10-17-11-9-15/h1-5,16H,6-11H2/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2641 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -1.5763	SlogP: 1.5872	Reactive groups: 0

Topological Properties
Globularity: 0.0788193	Sterimol/B1: 2.90574	Sterimol/B2: 3.19383	Sterimol/B3: 3.57093
Sterimol/B4: 7.06464	Sterimol/L: 13.9115

Surface and Volume Properties
Accessible surface: 474.592	Positive charged surface: 344.542	Negative charged surface: 130.05	Volume: 238.25
Hydrophobic surface: 392.558	Hydrophilic surface: 82.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00575703
CHEMBLOCK-ZINC04743645