MMsINC Database Search


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MMsINC code: MMs01399198

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)COC(=O)c2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C21H20N2O4/c1-3-26-16-10-8-15(9-11-16)23-20(24)13-27-21(25)18-12-14(2)22-19-7-5-4-6-17(18)19/h4-12H,3,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.959 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.04256	SlogP: 3.73742	Reactive groups: 0

Topological Properties
Globularity: 0.0108692	Sterimol/B1: 2.9368	Sterimol/B2: 3.03851	Sterimol/B3: 4.7798
Sterimol/B4: 5.67793	Sterimol/L: 22.0487

Surface and Volume Properties
Accessible surface: 662.868	Positive charged surface: 418.234	Negative charged surface: 239.947	Volume: 347.875
Hydrophobic surface: 539.881	Hydrophilic surface: 122.987

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.