MMsINC Database Search


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

MMsINC code: MMs00631811

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C1N(CC(C)C)C(=O)c2c1cc(N)cc2

InChI:

InChI=1/C12H14N2O2/c1-7(2)6-14-11(15)9-4-3-8(13)5-10(9)12(14)16/h3-5,7H,6,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8386 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.38636	SlogP: 1.5208	Reactive groups: 0

Topological Properties
Globularity: 0.0558932	Sterimol/B1: 3.21267	Sterimol/B2: 3.26167	Sterimol/B3: 3.50409
Sterimol/B4: 4.78741	Sterimol/L: 13.5786

Surface and Volume Properties
Accessible surface: 426.412	Positive charged surface: 273.75	Negative charged surface: 152.662	Volume: 210.5
Hydrophobic surface: 258.16	Hydrophilic surface: 168.252

Pharmacophoric Properties
Hydrogen bond donors: 1	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.