MMsINC Database Search


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MMsINC code: MMs00420746

Type: Neutral
Formula: C₁₉H₄₀N₂O₄+2

SMILES:

O(C(C[N+](C)(C)C)C)C(=O)CCCCCCC(OCC[N+](C)(C)C)=O

InChI:

InChI=1/C19H40N2O4/c1-17(16-21(5,6)7)25-19(23)13-11-9-8-10-12-18(22)24-15-14-20(2,3)4/h17H,8-16H2,1-7H3/q+2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.322 kcal/mol

Physical Properties
Molecular Weight: 360.539 g/mol	logS: -1.46693	SlogP: 2.2143	Reactive groups: 1

Topological Properties
Globularity: 0.0300409	Sterimol/B1: 2.01341	Sterimol/B2: 2.69508	Sterimol/B3: 4.51954
Sterimol/B4: 6.9108	Sterimol/L: 22.8274

Surface and Volume Properties
Accessible surface: 723.017	Positive charged surface: 638.025	Negative charged surface: 84.9918	Volume: 393
Hydrophobic surface: 545.719	Hydrophilic surface: 177.298

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