MMsINC Database Search


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

MMsINC code: MMs02391370

Type: Neutral
Formula: C₁₇H₂₈N₄O₆

SMILES:

OCCN(CCO)C(=O)Nc1cc(NC(=O)N(CCO)CCO)ccc1C

InChI:

InChI=1/C17H28N4O6/c1-13-2-3-14(18-16(26)20(4-8-22)5-9-23)12-15(13)19-17(27)21(6-10-24)7-11-25/h2-3,12,22-25H,4-11H2,1H3,(H,18,26)(H,19,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2824 kcal/mol

Physical Properties
Molecular Weight: 384.433 g/mol	logS: -0.60983	SlogP: -0.36798	Reactive groups: 0

Topological Properties
Globularity: 0.127101	Sterimol/B1: 2.2363	Sterimol/B2: 3.26432	Sterimol/B3: 5.49619
Sterimol/B4: 9.02112	Sterimol/L: 15.5799

Surface and Volume Properties
Accessible surface: 675.952	Positive charged surface: 543.162	Negative charged surface: 132.79	Volume: 361.75
Hydrophobic surface: 457.374	Hydrophilic surface: 218.578

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.