MMsINC Database Search


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

MMsINC code: MMs00469069

Type: Neutral
Formula: C₁₅H₂₅N₃O₃

SMILES:

O=C1N2C(CN(CC2)C(=O)CC(C)(C)C)C(=O)NC1CC

InChI:

InChI=1/C15H25N3O3/c1-5-10-14(21)18-7-6-17(9-11(18)13(20)16-10)12(19)8-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,20)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.635 kcal/mol

Physical Properties
Molecular Weight: 295.383 g/mol	logS: -2.47772	SlogP: 0.3704	Reactive groups: 0

Topological Properties
Globularity: 0.076519	Sterimol/B1: 3.30118	Sterimol/B2: 3.59199	Sterimol/B3: 4.52347
Sterimol/B4: 5.01228	Sterimol/L: 16.5011

Surface and Volume Properties
Accessible surface: 529.287	Positive charged surface: 386.669	Negative charged surface: 142.618	Volume: 291
Hydrophobic surface: 350.038	Hydrophilic surface: 179.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.