MMsINC Database Search


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MMsINC code: MMs03319714

Type: Ionized
Formula: C₁₈H₃₄N₂O₄+2

SMILES:

O(CC(OCC[NH+](C)C)COCC[NH+](C)C)c1ccccc1OC

InChI:

InChI=1/C18H32N2O4/c1-19(2)10-12-22-14-16(23-13-11-20(3)4)15-24-18-9-7-6-8-17(18)21-5/h6-9,16H,10-15H2,1-5H3/p+2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.427 kcal/mol

Physical Properties
Molecular Weight: 342.48 g/mol	logS: -1.51792	SlogP: -1.2352	Reactive groups: 0

Topological Properties
Globularity: 0.120757	Sterimol/B1: 3.31128	Sterimol/B2: 3.86679	Sterimol/B3: 5.39169
Sterimol/B4: 8.04259	Sterimol/L: 16.745

Surface and Volume Properties
Accessible surface: 659.955	Positive charged surface: 592.975	Negative charged surface: 66.9801	Volume: 369.625
Hydrophobic surface: 566.394	Hydrophilic surface: 93.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs03319713
PUBCHEM-ZINC05599695