MMsINC Database Search


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MMsINC code: MMs00983973

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

o1cccc1CNC(=O)Cn1c(cc(C(OCC)=O)c1C)-c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O4/c1-4-27-22(26)19-12-20(17-9-7-15(2)8-10-17)24(16(19)3)14-21(25)23-13-18-6-5-11-28-18/h5-12H,4,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3161 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.30558	SlogP: 4.39084	Reactive groups: 0

Topological Properties
Globularity: 0.040076	Sterimol/B1: 2.45789	Sterimol/B2: 4.38686	Sterimol/B3: 4.52908
Sterimol/B4: 8.74947	Sterimol/L: 19.5898

Surface and Volume Properties
Accessible surface: 698.703	Positive charged surface: 414.441	Negative charged surface: 284.262	Volume: 374.875
Hydrophobic surface: 582.369	Hydrophilic surface: 116.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.