MMsINC Database Search


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MMsINC code: MMs00106519

Type: Neutral
Formula: C₂₀H₂₂N₂O₂+2

SMILES:

O(C)c1cc(C[n+]2ccccc2)c(OC)cc1C[n+]1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-23-19-13-18(16-22-11-7-4-8-12-22)20(24-2)14-17(19)15-21-9-5-3-6-10-21/h3-14H,15-16H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.452 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -2.2444	SlogP: 2.9082	Reactive groups: 0

Topological Properties
Globularity: 0.314989	Sterimol/B1: 2.23004	Sterimol/B2: 2.38579	Sterimol/B3: 6.42976
Sterimol/B4: 9.09304	Sterimol/L: 12.7891

Surface and Volume Properties
Accessible surface: 591.38	Positive charged surface: 454.623	Negative charged surface: 136.758	Volume: 332.125
Hydrophobic surface: 526.702	Hydrophilic surface: 64.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.