MMsINC Database Search


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MMsINC code: MMs01510965

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O=C1N(Cc2cc(ccc2)C(OCC(=O)NC(C)(C)C)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C22H22N2O5/c1-22(2,3)23-18(25)13-29-21(28)15-8-6-7-14(11-15)12-24-19(26)16-9-4-5-10-17(16)20(24)27/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)=78.3969 kcal/mol

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

Topological Properties
Globularity: 0.0545633	Sterimol/B1: 3.44088	Sterimol/B2: 3.95988	Sterimol/B3: 4.26155
Sterimol/B4: 6.40302	Sterimol/L: 19.9314

Surface and Volume Properties
Accessible surface: 678.891	Positive charged surface: 406.272	Negative charged surface: 272.619	Volume: 374.125
Hydrophobic surface: 478.317	Hydrophilic surface: 200.574

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.