MMsINC Database Search


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MMsINC code: MMs03256104

Type: Neutral
Formula: C₁₇H₂₆N₄O₆

SMILES:

O(C(=O)NCC)c1c(COC(=O)NCC)c(cnc1C)COC(=O)NCC

InChI:

InChI=1/C17H26N4O6/c1-5-18-15(22)25-9-12-8-21-11(4)14(27-17(24)20-7-3)13(12)10-26-16(23)19-6-2/h8H,5-7,9-10H2,1-4H3,(H,18,22)(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.747 kcal/mol

Physical Properties
Molecular Weight: 382.417 g/mol	logS: -2.05504	SlogP: 2.52332	Reactive groups: 0

Topological Properties
Globularity: 0.08469	Sterimol/B1: 3.41726	Sterimol/B2: 4.78964	Sterimol/B3: 5.13668
Sterimol/B4: 9.73009	Sterimol/L: 19.3625

Surface and Volume Properties
Accessible surface: 719.948	Positive charged surface: 533.886	Negative charged surface: 186.062	Volume: 360.5
Hydrophobic surface: 469.55	Hydrophilic surface: 250.398

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.