MMsINC Database Search


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MMsINC code: MMs02569046

Type: Neutral
Formula: C₂₀H₂₀NO₃+

SMILES:

[o+]1c2c(cccc2)c(N2CCOCC2)cc1-c1ccc(OC)cc1

InChI:

InChI=1/C20H20NO3/c1-22-16-8-6-15(7-9-16)20-14-18(21-10-12-23-13-11-21)17-4-2-3-5-19(17)24-20/h2-9,14H,10-13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.771 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -5.76891	SlogP: 4.2261	Reactive groups: 0

Topological Properties
Globularity: 0.0538679	Sterimol/B1: 3.56141	Sterimol/B2: 3.59226	Sterimol/B3: 4.04581
Sterimol/B4: 8.07123	Sterimol/L: 15.2657

Surface and Volume Properties
Accessible surface: 582.236	Positive charged surface: 408.022	Negative charged surface: 163.121	Volume: 316.625
Hydrophobic surface: 529.427	Hydrophilic surface: 52.809

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.