MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00420747

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.204 kcal/mol

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

Topological Properties
Globularity: 0.0253297	Sterimol/B1: 2.03831	Sterimol/B2: 2.85168	Sterimol/B3: 4.14053
Sterimol/B4: 6.8601	Sterimol/L: 23.1459

Surface and Volume Properties
Accessible surface: 719.959	Positive charged surface: 638.138	Negative charged surface: 81.8213	Volume: 393.875
Hydrophobic surface: 545.702	Hydrophilic surface: 174.257

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.