MMsINC Database Search


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MMsINC code: MMs01606536

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

Oc1nc2c(cccc2)c(c1)C(OCC(=O)N(Cc1ccc(cc1C)C)C)=O

InChI:

InChI=1/C22H22N2O4/c1-14-8-9-16(15(2)10-14)12-24(3)21(26)13-28-22(27)18-11-20(25)23-19-7-5-4-6-17(18)19/h4-11H,12-13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.547 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.08678	SlogP: 3.63904	Reactive groups: 0

Topological Properties
Globularity: 0.0890304	Sterimol/B1: 2.53028	Sterimol/B2: 2.96486	Sterimol/B3: 6.38225
Sterimol/B4: 7.82458	Sterimol/L: 18.666

Surface and Volume Properties
Accessible surface: 662.776	Positive charged surface: 407.783	Negative charged surface: 248.753	Volume: 363.875
Hydrophobic surface: 512.565	Hydrophilic surface: 150.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.