MMsINC Database Search


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

MMsINC code: MMs00881934

Type: Neutral
Formula: C₁₂H₂₀N₂O₂

SMILES:

o1nc(cc1CC(C)C)C(=O)NCC(C)C

InChI:

InChI=1/C12H20N2O2/c1-8(2)5-10-6-11(14-16-10)12(15)13-7-9(3)4/h6,8-9H,5,7H2,1-4H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.673 kcal/mol

Physical Properties
Molecular Weight: 224.304 g/mol	logS: -2.60663	SlogP: 2.25887	Reactive groups: 0

Topological Properties
Globularity: 0.0456887	Sterimol/B1: 2.22491	Sterimol/B2: 2.43924	Sterimol/B3: 4.19182
Sterimol/B4: 5.15514	Sterimol/L: 16.2074

Surface and Volume Properties
Accessible surface: 493.307	Positive charged surface: 332.48	Negative charged surface: 160.827	Volume: 235.875
Hydrophobic surface: 335.975	Hydrophilic surface: 157.332

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.