MMsINC Database Search


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MMsINC code: MMs00484042

Type: Neutral
Formula: C₁₂H₂₃N₃O₄

SMILES:

O(C(C)(C)C)C(=O)CCC(NC(=O)C(N)C)C(=O)N

InChI:

InChI=1/C12H23N3O4/c1-7(13)11(18)15-8(10(14)17)5-6-9(16)19-12(2,3)4/h7-8H,5-6,13H2,1-4H3,(H2,14,17)(H,15,18)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2116 kcal/mol

Physical Properties
Molecular Weight: 273.333 g/mol	logS: -1.53373	SlogP: -0.5744	Reactive groups: 1

Topological Properties
Globularity: 0.0732952	Sterimol/B1: 2.24002	Sterimol/B2: 2.60774	Sterimol/B3: 4.52611
Sterimol/B4: 7.35407	Sterimol/L: 14.7356

Surface and Volume Properties
Accessible surface: 540.169	Positive charged surface: 377.393	Negative charged surface: 162.776	Volume: 267.875
Hydrophobic surface: 265.017	Hydrophilic surface: 275.152

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00484043
BACHEM-ZINC02560937