MMsINC Database Search


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MMsINC code: MMs03780678

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)15-19(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)=86.7202 kcal/mol

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

Topological Properties
Globularity: 0.0476291	Sterimol/B1: 2.28438	Sterimol/B2: 2.97676	Sterimol/B3: 4.10676
Sterimol/B4: 8.2041	Sterimol/L: 17.9628

Surface and Volume Properties
Accessible surface: 635.542	Positive charged surface: 465.81	Negative charged surface: 169.732	Volume: 328.125
Hydrophobic surface: 556.694	Hydrophilic surface: 78.848

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.