MMsINC Database Search


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MMsINC code: MMs02840040

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

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

InChI:

InChI=1/C16H22N2O4/c1-6-22-16(21)13-7-9-14(10-8-13)18(12(3)19)11(2)15(20)17(4)5/h7-11H,6H2,1-5H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.142 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.59107	SlogP: 1.6929	Reactive groups: 0

Topological Properties
Globularity: 0.0961512	Sterimol/B1: 3.01161	Sterimol/B2: 3.57286	Sterimol/B3: 4.03749
Sterimol/B4: 7.42529	Sterimol/L: 16.5028

Surface and Volume Properties
Accessible surface: 576.979	Positive charged surface: 411.081	Negative charged surface: 165.898	Volume: 302.5
Hydrophobic surface: 458.658	Hydrophilic surface: 118.321

Pharmacophoric Properties
Hydrogen bond donors: 0	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.