MMsINC Database Search


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MMsINC code: MMs00168898

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC(=O)N)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(OCC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.215 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.72484	SlogP: 3.40432	Reactive groups: 0

Topological Properties
Globularity: 0.0470841	Sterimol/B1: 3.13136	Sterimol/B2: 3.5483	Sterimol/B3: 4.23029
Sterimol/B4: 9.40734	Sterimol/L: 18.5

Surface and Volume Properties
Accessible surface: 665.174	Positive charged surface: 411.405	Negative charged surface: 249.485	Volume: 355
Hydrophobic surface: 472.52	Hydrophilic surface: 192.654

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.