MMsINC Database Search


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

MMsINC code: MMs02238606

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

OCCNC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C10H14N2O2/c1-8-2-4-9(5-3-8)12-10(14)11-6-7-13/h2-5,13H,6-7H2,1H3,(H2,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6575 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.69957	SlogP: 1.10882	Reactive groups: 0

Topological Properties
Globularity: 0.0278105	Sterimol/B1: 2.99207	Sterimol/B2: 3.03538	Sterimol/B3: 3.10872
Sterimol/B4: 4.52697	Sterimol/L: 14.5041

Surface and Volume Properties
Accessible surface: 428.441	Positive charged surface: 299.621	Negative charged surface: 128.819	Volume: 194.375
Hydrophobic surface: 313.557	Hydrophilic surface: 114.884

Pharmacophoric Properties
Hydrogen bond donors: 3	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.