MMsINC Database Search


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MMsINC code: MMs01999915

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O1CCN(CC1)c1c2cc(OC)c(OC)cc2ncc1C(=O)c1ccccc1

InChI:

InChI=1/C22H22N2O4/c1-26-19-12-16-18(13-20(19)27-2)23-14-17(21(16)24-8-10-28-11-9-24)22(25)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=228.362 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.36588	SlogP: 3.3196	Reactive groups: 0

Topological Properties
Globularity: 0.135598	Sterimol/B1: 2.32384	Sterimol/B2: 3.21982	Sterimol/B3: 5.36568
Sterimol/B4: 7.59981	Sterimol/L: 16.4576

Surface and Volume Properties
Accessible surface: 603.488	Positive charged surface: 453.375	Negative charged surface: 146.77	Volume: 357.625
Hydrophobic surface: 527.392	Hydrophilic surface: 76.096

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.