MMsINC Database Search


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

MMsINC code: MMs02314913

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O(CC)c1ccccc1NCC(=O)N

InChI:

InChI=1/C10H14N2O2/c1-2-14-9-6-4-3-5-8(9)12-7-10(11)13/h3-6,12H,2,7H2,1H3,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0947 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.83749	SlogP: 0.9825	Reactive groups: 0

Topological Properties
Globularity: 0.020865	Sterimol/B1: 1.969	Sterimol/B2: 2.37807	Sterimol/B3: 2.37813
Sterimol/B4: 8.09512	Sterimol/L: 12.5194

Surface and Volume Properties
Accessible surface: 422.242	Positive charged surface: 289.913	Negative charged surface: 132.329	Volume: 193.25
Hydrophobic surface: 270.858	Hydrophilic surface: 151.384

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