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MMsINC code: MMs00484563

Type: Neutral
Formula: C₁₆H₂₅N₃O₆

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ncn(c1)C(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C16H25N3O6/c1-15(2,3)24-13(22)18-11(12(20)21)7-10-8-19(9-17-10)14(23)25-16(4,5)6/h8-9,11H,7H2,1-6H3,(H,18,22)(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9222 kcal/mol

Physical Properties
Molecular Weight: 355.391 g/mol	logS: -2.74368	SlogP: 2.18667	Reactive groups: 0

Topological Properties
Globularity: 0.0695923	Sterimol/B1: 3.57574	Sterimol/B2: 3.69932	Sterimol/B3: 3.99046
Sterimol/B4: 7.91343	Sterimol/L: 15.9979

Surface and Volume Properties
Accessible surface: 646.468	Positive charged surface: 440.93	Negative charged surface: 205.537	Volume: 335
Hydrophobic surface: 373.383	Hydrophilic surface: 273.085

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs00484564
BACHEM-ZINC02584387