MMsINC Database Search


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

MMsINC code: MMs01646526

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(C(C(=O)NCC(=O)Nc1c(cccc1C)C)C)C(=O)CC

InChI:

InChI=1/C16H22N2O4/c1-5-14(20)22-12(4)16(21)17-9-13(19)18-15-10(2)7-6-8-11(15)3/h6-8,12H,5,9H2,1-4H3,(H,17,21)(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0046 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -3.02499	SlogP: 1.69984	Reactive groups: 1

Topological Properties
Globularity: 0.0345563	Sterimol/B1: 2.30287	Sterimol/B2: 3.97318	Sterimol/B3: 4.33535
Sterimol/B4: 5.10993	Sterimol/L: 19.0967

Surface and Volume Properties
Accessible surface: 595.702	Positive charged surface: 381.45	Negative charged surface: 214.252	Volume: 303
Hydrophobic surface: 445.236	Hydrophilic surface: 150.466

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

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.