MMsINC Database Search


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MMsINC code: MMs02222495

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.521 kcal/mol

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

Topological Properties
Globularity: 0.0499178	Sterimol/B1: 2.66982	Sterimol/B2: 2.955	Sterimol/B3: 4.48728
Sterimol/B4: 5.82935	Sterimol/L: 19.2912

Surface and Volume Properties
Accessible surface: 631.155	Positive charged surface: 556.831	Negative charged surface: 74.3236	Volume: 369
Hydrophobic surface: 494.444	Hydrophilic surface: 136.711

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.