MMsINC Database Search


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MMsINC code: MMs02324573

Type: Neutral
Formula: C₁₃H₂₀N₃O₄+

SMILES:

O(C(=O)N(C)C)c1ccc[n+](c1)CCOC(=O)N(C)C

InChI:

InChI=1/C13H20N3O4/c1-14(2)12(17)19-9-8-16-7-5-6-11(10-16)20-13(18)15(3)4/h5-7,10H,8-9H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9137 kcal/mol

Physical Properties
Molecular Weight: 282.32 g/mol	logS: -0.22115	SlogP: 0.9991	Reactive groups: 0

Topological Properties
Globularity: 0.0639809	Sterimol/B1: 2.39144	Sterimol/B2: 3.24783	Sterimol/B3: 4.41034
Sterimol/B4: 7.52827	Sterimol/L: 16.1798

Surface and Volume Properties
Accessible surface: 566.443	Positive charged surface: 488.243	Negative charged surface: 78.2	Volume: 275.625
Hydrophobic surface: 474.904	Hydrophilic surface: 91.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.