MMsINC Database Search


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MMsINC code: MMs00278240

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O=C1N(C2=C(C=C1C(=O)NCCOC)C(=O)CC(C2)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H26N2O4/c1-14-5-7-15(8-6-14)24-18-12-22(2,3)13-19(25)16(18)11-17(21(24)27)20(26)23-9-10-28-4/h5-8,11H,9-10,12-13H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.306 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.99156	SlogP: 2.67382	Reactive groups: 1

Topological Properties
Globularity: 0.0757537	Sterimol/B1: 2.05437	Sterimol/B2: 3.53938	Sterimol/B3: 3.80148
Sterimol/B4: 11.675	Sterimol/L: 16.7892

Surface and Volume Properties
Accessible surface: 664.441	Positive charged surface: 460.828	Negative charged surface: 203.613	Volume: 373.25
Hydrophobic surface: 527.852	Hydrophilic surface: 136.589

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.