MMsINC Database Search


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MMsINC code: MMs00660969

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O1CCOc2c1cc(cc2)-c1nn(cc1C(OC(C)C)=O)-c1ccccc1

InChI:

InChI=1/C21H20N2O4/c1-14(2)27-21(24)17-13-23(16-6-4-3-5-7-16)22-20(17)15-8-9-18-19(12-15)26-11-10-25-18/h3-9,12-14H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.676 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.21972	SlogP: 3.8757	Reactive groups: 0

Topological Properties
Globularity: 0.0443412	Sterimol/B1: 2.53838	Sterimol/B2: 2.56965	Sterimol/B3: 4.12988
Sterimol/B4: 12.2501	Sterimol/L: 16.8374

Surface and Volume Properties
Accessible surface: 646.531	Positive charged surface: 408.015	Negative charged surface: 238.517	Volume: 345.375
Hydrophobic surface: 537.152	Hydrophilic surface: 109.379

Pharmacophoric Properties
Hydrogen bond donors: 0	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.