MMsINC Database Search


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MMsINC code: MMs01402320

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NC(C)(C)C)=O

InChI:

InChI=1/C22H22N2O5/c1-22(2,3)23-18(25)13-29-21(28)15-9-10-16-17(11-15)20(27)24(19(16)26)12-14-7-5-4-6-8-14/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)=76.2011 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.23856	SlogP: 2.8207	Reactive groups: 0

Topological Properties
Globularity: 0.0451135	Sterimol/B1: 2.94165	Sterimol/B2: 3.18027	Sterimol/B3: 5.14081
Sterimol/B4: 5.31187	Sterimol/L: 20.8791

Surface and Volume Properties
Accessible surface: 678.89	Positive charged surface: 405.562	Negative charged surface: 273.328	Volume: 372.75
Hydrophobic surface: 477.613	Hydrophilic surface: 201.277

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.