MMsINC Database Search


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MMsINC code: MMs03739903

Type: Neutral
Formula: C₂₀H₁₉N₂O₂+

SMILES:

o1cccc1-c1[n+](c2c([nH]1)cccc2)CCOc1cc(ccc1)C

InChI:

InChI=1/C20H18N2O2/c1-15-6-4-7-16(14-15)23-13-11-22-18-9-3-2-8-17(18)21-20(22)19-10-5-12-24-19/h2-10,12,14H,11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8888 kcal/mol

Physical Properties
Molecular Weight: 319.384 g/mol	logS: -6.24595	SlogP: 4.36922	Reactive groups: 0

Topological Properties
Globularity: 0.0950355	Sterimol/B1: 2.92846	Sterimol/B2: 5.12552	Sterimol/B3: 5.46207
Sterimol/B4: 7.39921	Sterimol/L: 15.9418

Surface and Volume Properties
Accessible surface: 600.318	Positive charged surface: 352.539	Negative charged surface: 247.779	Volume: 319.875
Hydrophobic surface: 540.312	Hydrophilic surface: 60.006

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