MMsINC Database Search


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

MMsINC code: MMs00483725

Type: Neutral
Formula: C₁₂H₂₄N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)C(CC)C)CC(C)C

InChI:

InChI=1/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7324 kcal/mol

Physical Properties
Molecular Weight: 244.335 g/mol	logS: -2.2557	SlogP: 0.9753	Reactive groups: 0

Topological Properties
Globularity: 0.145906	Sterimol/B1: 3.22969	Sterimol/B2: 3.9393	Sterimol/B3: 4.76627
Sterimol/B4: 5.24277	Sterimol/L: 13.9882

Surface and Volume Properties
Accessible surface: 486.362	Positive charged surface: 333.919	Negative charged surface: 152.443	Volume: 255.75
Hydrophobic surface: 256.335	Hydrophilic surface: 230.027

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.