MMsINC Database Search


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MMsINC code: MMs03863327

Type: Neutral
Formula: C₂₀H₁₉N₂O₃+

SMILES:

o1cccc1C(O)C(O)(c1ccccc1)c1[n+](c2c([nH]1)cccc2)C

InChI:

InChI=1/C20H18N2O3/c1-22-16-11-6-5-10-15(16)21-19(22)20(24,14-8-3-2-4-9-14)18(23)17-12-7-13-25-17/h2-13,18,23-24H,1H3/p+1/t18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.219 kcal/mol

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -4.36187	SlogP: 3.3211	Reactive groups: 0

Topological Properties
Globularity: 0.149242	Sterimol/B1: 2.19539	Sterimol/B2: 4.34264	Sterimol/B3: 5.59426
Sterimol/B4: 5.96907	Sterimol/L: 15.1532

Surface and Volume Properties
Accessible surface: 543.372	Positive charged surface: 334.685	Negative charged surface: 208.687	Volume: 321.875
Hydrophobic surface: 442.703	Hydrophilic surface: 100.669

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

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.