MMsINC Database Search


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MMsINC code: MMs00647832

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C22H20N2O4/c1-28-21-14-13-18(24(26)27)15-20(21)23-22(25)19-10-6-5-9-17(19)12-11-16-7-3-2-4-8-16/h2-10,13-15H,11-12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.361 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -6.68678	SlogP: 4.64084	Reactive groups: 0

Topological Properties
Globularity: 0.0915132	Sterimol/B1: 2.1898	Sterimol/B2: 6.01534	Sterimol/B3: 6.44356
Sterimol/B4: 7.02654	Sterimol/L: 15.5959

Surface and Volume Properties
Accessible surface: 632.683	Positive charged surface: 356.144	Negative charged surface: 276.539	Volume: 355.875
Hydrophobic surface: 538.489	Hydrophilic surface: 94.194

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.