MMsINC Database Search


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MMsINC code: MMs01636670

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(NC(=O)C)C(C)C)cc1)CC

InChI:

InChI=1/C16H22N2O4/c1-5-22-16(21)12-6-8-13(9-7-12)18-15(20)14(10(2)3)17-11(4)19/h6-10,14H,5H2,1-4H3,(H,17,19)(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2155 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -3.20659	SlogP: 1.9625	Reactive groups: 0

Topological Properties
Globularity: 0.0312801	Sterimol/B1: 2.77404	Sterimol/B2: 3.39559	Sterimol/B3: 3.49932
Sterimol/B4: 6.23604	Sterimol/L: 18.0258

Surface and Volume Properties
Accessible surface: 583.537	Positive charged surface: 381.833	Negative charged surface: 201.704	Volume: 299.625
Hydrophobic surface: 417.005	Hydrophilic surface: 166.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.