MMsINC Database Search


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MMsINC code: MMs02222494

Type: Neutral
Formula: C₂₀H₃₄N₂O₄+2

SMILES:

O1CC[N+](CC1(O)c1ccc(cc1)CCC1(OCC[N+](C1)(C)C)O)(C)C

InChI:

InChI=1/C20H34N2O4/c1-21(2)11-13-25-19(23,15-21)10-9-17-5-7-18(8-6-17)20(24)16-22(3,4)12-14-26-20/h5-8,23-24H,9-16H2,1-4H3/q+2/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.615 kcal/mol

Physical Properties
Molecular Weight: 366.502 g/mol	logS: -1.42006	SlogP: 0.97757	Reactive groups: 0

Topological Properties
Globularity: 0.0499397	Sterimol/B1: 2.66965	Sterimol/B2: 2.95212	Sterimol/B3: 4.49183
Sterimol/B4: 5.82984	Sterimol/L: 19.2916

Surface and Volume Properties
Accessible surface: 632.878	Positive charged surface: 557.464	Negative charged surface: 75.414	Volume: 368.875
Hydrophobic surface: 497.52	Hydrophilic surface: 135.358

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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.