MMsINC Database Search


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

MMsINC code: MMs02092906

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O(C(=O)c1c(c[nH]c1N)-c1ccccc1)CC

InChI:

InChI=1/C13H14N2O2/c1-2-17-13(16)11-10(8-15-12(11)14)9-6-4-3-5-7-9/h3-8,15H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4236 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.99556	SlogP: 2.4406	Reactive groups: 0

Topological Properties
Globularity: 0.159878	Sterimol/B1: 2.36347	Sterimol/B2: 2.39068	Sterimol/B3: 4.61861
Sterimol/B4: 8.3958	Sterimol/L: 11.228

Surface and Volume Properties
Accessible surface: 465.518	Positive charged surface: 283.213	Negative charged surface: 182.305	Volume: 227.25
Hydrophobic surface: 310.68	Hydrophilic surface: 154.838

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.