MMsINC Database Search


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MMsINC code: MMs02856342

Type: Neutral
Formula: C₁₈H₃₄N₂O₄+2

SMILES:

O(CC(O)C[N+](C)(C)C)c1cc(OCC(O)C[N+](C)(C)C)ccc1

InChI:

InChI=1/C18H34N2O4/c1-19(2,3)11-15(21)13-23-17-8-7-9-18(10-17)24-14-16(22)12-20(4,5)6/h7-10,15-16,21-22H,11-14H2,1-6H3/q+2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.654 kcal/mol

Physical Properties
Molecular Weight: 342.48 g/mol	logS: -0.61558	SlogP: 0.5784	Reactive groups: 0

Topological Properties
Globularity: 0.0285327	Sterimol/B1: 2.21925	Sterimol/B2: 2.58329	Sterimol/B3: 4.74808
Sterimol/B4: 6.39065	Sterimol/L: 21.5742

Surface and Volume Properties
Accessible surface: 659.405	Positive charged surface: 563.958	Negative charged surface: 95.4475	Volume: 357.5
Hydrophobic surface: 484.565	Hydrophilic surface: 174.84

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.