MMsINC Database Search


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MMsINC code: MMs01891974

Type: Neutral
Formula: C₂₀H₄₂N₂O₄+2

SMILES:

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

InChI:

InChI=1/C20H42N2O4/c1-17(21(3,4)5)15-25-19(23)13-11-9-10-12-14-20(24)26-16-18(2)22(6,7)8/h17-18H,9-16H2,1-8H3/q+2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.631 kcal/mol

Physical Properties
Molecular Weight: 374.566 g/mol	logS: -1.79414	SlogP: 2.6028	Reactive groups: 1

Topological Properties
Globularity: 0.0275928	Sterimol/B1: 2.43052	Sterimol/B2: 3.27079	Sterimol/B3: 4.13489
Sterimol/B4: 5.96942	Sterimol/L: 23.4868

Surface and Volume Properties
Accessible surface: 731.442	Positive charged surface: 632.262	Negative charged surface: 99.1802	Volume: 405.5
Hydrophobic surface: 544.262	Hydrophilic surface: 187.18

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.