MMsINC Database Search


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

MMsINC code: MMs00035151

Type: Neutral
Formula: C₁₆H₂₂N₄O₄

SMILES:

O(C(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)c1cccnc1)C

InChI:

InChI=1/C16H22N4O4/c1-11(2)18-16(23)19-7-8-20(13(10-19)15(22)24-3)14(21)12-5-4-6-17-9-12/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,18,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.6 kcal/mol

Physical Properties
Molecular Weight: 334.376 g/mol	logS: -1.28611	SlogP: 0.499	Reactive groups: 0

Topological Properties
Globularity: 0.0547691	Sterimol/B1: 2.03344	Sterimol/B2: 3.68697	Sterimol/B3: 4.79944
Sterimol/B4: 7.87575	Sterimol/L: 16.7102

Surface and Volume Properties
Accessible surface: 582.613	Positive charged surface: 438.546	Negative charged surface: 144.067	Volume: 313
Hydrophobic surface: 449.922	Hydrophilic surface: 132.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.