MMsINC Database Search


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MMsINC code: MMs02316921

Type: Neutral
Formula: C₁₈H₃₄N₂O₂+2

SMILES:

O(CC[N+](CC)(C)C)c1ccc(OCC[N+](CC)(C)C)cc1

InChI:

InChI=1/C18H34N2O2/c1-7-19(3,4)13-15-21-17-9-11-18(12-10-17)22-16-14-20(5,6)8-2/h9-12H,7-8,13-16H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.748 kcal/mol

Physical Properties
Molecular Weight: 310.482 g/mol	logS: -1.67508	SlogP: 2.6368	Reactive groups: 0

Topological Properties
Globularity: 0.0376978	Sterimol/B1: 3.01501	Sterimol/B2: 3.36063	Sterimol/B3: 4.06801
Sterimol/B4: 4.28141	Sterimol/L: 20.4151

Surface and Volume Properties
Accessible surface: 605.909	Positive charged surface: 502.794	Negative charged surface: 103.116	Volume: 340.125
Hydrophobic surface: 481.432	Hydrophilic surface: 124.477

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

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.