MMsINC Database Search


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MMsINC code: MMs01943176

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O1CCOc2c1cc(NC(=O)c1c3cc(OC)ccc3n(CC)c1C)cc2

InChI:

InChI=1/C21H22N2O4/c1-4-23-13(2)20(16-12-15(25-3)6-7-17(16)23)21(24)22-14-5-8-18-19(11-14)27-10-9-26-18/h5-8,11-12H,4,9-10H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.462 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.47936	SlogP: 4.26812	Reactive groups: 0

Topological Properties
Globularity: 0.0575199	Sterimol/B1: 2.35782	Sterimol/B2: 2.85678	Sterimol/B3: 4.65121
Sterimol/B4: 10.1054	Sterimol/L: 16.9787

Surface and Volume Properties
Accessible surface: 632.691	Positive charged surface: 441.508	Negative charged surface: 186.197	Volume: 352.875
Hydrophobic surface: 539.347	Hydrophilic surface: 93.344

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.