MMsINC Database Search


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MMsINC code: MMs03781122

Type: Neutral
Formula: C₁₉H₂₆NO₂+

SMILES:

O(CCOCC[n+]1ccccc1)c1cc(ccc1C)C(C)C

InChI:

InChI=1/C19H26NO2/c1-16(2)18-8-7-17(3)19(15-18)22-14-13-21-12-11-20-9-5-4-6-10-20/h4-10,15-16H,11-14H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3911 kcal/mol

Physical Properties
Molecular Weight: 300.422 g/mol	logS: -3.64855	SlogP: 3.76792	Reactive groups: 0

Topological Properties
Globularity: 0.0399726	Sterimol/B1: 2.3979	Sterimol/B2: 3.61638	Sterimol/B3: 3.76143
Sterimol/B4: 6.89546	Sterimol/L: 19.2798

Surface and Volume Properties
Accessible surface: 634.77	Positive charged surface: 469.95	Negative charged surface: 164.82	Volume: 325.375
Hydrophobic surface: 555.821	Hydrophilic surface: 78.949

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.