MMsINC Database Search


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MMsINC code: MMs01515977

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N\N=C\c1c2c(ccc1OC)cccc2

InChI:

InChI=1/C22H22N2O5/c1-26-18-10-9-14-7-5-6-8-16(14)17(18)13-23-24-22(25)15-11-19(27-2)21(29-4)20(12-15)28-3/h5-13H,1-4H3,(H,24,25)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.121 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.61755	SlogP: 3.6381	Reactive groups: 0

Topological Properties
Globularity: 0.00997071	Sterimol/B1: 2.08102	Sterimol/B2: 2.7832	Sterimol/B3: 2.82936
Sterimol/B4: 9.97153	Sterimol/L: 19.1755

Surface and Volume Properties
Accessible surface: 687.919	Positive charged surface: 512.574	Negative charged surface: 164.528	Volume: 377.375
Hydrophobic surface: 603.691	Hydrophilic surface: 84.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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.