MMsINC Database Search


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

MMsINC code: MMs03167445

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O(CCN(C(=O)C)CC(=O)NCC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C16H23N3O4/c1-12-4-6-14(7-5-12)18-15(21)10-17-16(22)11-19(13(2)20)8-9-23-3/h4-7H,8-11H2,1-3H3,(H,17,22)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2585 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -2.45004	SlogP: 0.54462	Reactive groups: 0

Topological Properties
Globularity: 0.035721	Sterimol/B1: 2.74005	Sterimol/B2: 3.22486	Sterimol/B3: 4.13502
Sterimol/B4: 5.96603	Sterimol/L: 20.1052

Surface and Volume Properties
Accessible surface: 628.537	Positive charged surface: 450.629	Negative charged surface: 177.908	Volume: 316.625
Hydrophobic surface: 504.485	Hydrophilic surface: 124.052

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.