MMsINC Database Search


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MMsINC code: MMs02231424

Type: Neutral
Formula: C₁₉H₁₈NO₂+

SMILES:

[o+]1c2c(cccc2)c(N2CCOCC2)cc1-c1ccccc1

InChI:

InChI=1/C19H18NO2/c1-2-6-15(7-3-1)19-14-17(20-10-12-21-13-11-20)16-8-4-5-9-18(16)22-19/h1-9,14H,10-13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.899 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -5.71853	SlogP: 4.2175	Reactive groups: 0

Topological Properties
Globularity: 0.0759617	Sterimol/B1: 3.33149	Sterimol/B2: 3.55752	Sterimol/B3: 3.5962
Sterimol/B4: 8.46182	Sterimol/L: 13.6253

Surface and Volume Properties
Accessible surface: 532.958	Positive charged surface: 343.04	Negative charged surface: 180.199	Volume: 290.875
Hydrophobic surface: 490.744	Hydrophilic surface: 42.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.