MMsINC Database Search


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MMsINC code: MMs02297370

Type: Neutral
Formula: C₂₂H₂₂NO₄+

SMILES:

O(C)c1cc2c3c([n+](cc2cc1OC)C)c1cc(OC)c(OC)cc1cc3

InChI:

InChI=1/C22H22NO4/c1-23-12-14-9-19(25-3)20(26-4)10-16(14)15-7-6-13-8-18(24-2)21(27-5)11-17(13)22(15)23/h6-12H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.816 kcal/mol

Physical Properties
Molecular Weight: 364.421 g/mol	logS: -5.80032	SlogP: 4.3643	Reactive groups: 0

Topological Properties
Globularity: 0.0330251	Sterimol/B1: 2.15624	Sterimol/B2: 2.41426	Sterimol/B3: 4.62434
Sterimol/B4: 8.16898	Sterimol/L: 17.6174

Surface and Volume Properties
Accessible surface: 614.629	Positive charged surface: 495.287	Negative charged surface: 97.613	Volume: 351.125
Hydrophobic surface: 542.393	Hydrophilic surface: 72.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.