MMsINC Database Search


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MMsINC code: MMs01664143

Type: Neutral
Formula: C₁₉H₁₉N₃O₆

SMILES:

O(C)c1c(OC)cc(NC(=O)COC(=O)c2n[nH]c3c2cccc3)cc1OC

InChI:

InChI=1/C19H19N3O6/c1-25-14-8-11(9-15(26-2)18(14)27-3)20-16(23)10-28-19(24)17-12-6-4-5-7-13(12)21-22-17/h4-9H,10H2,1-3H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.064 kcal/mol

Physical Properties
Molecular Weight: 385.376 g/mol	logS: -4.34982	SlogP: 2.3842	Reactive groups: 0

Topological Properties
Globularity: 0.0184989	Sterimol/B1: 2.54821	Sterimol/B2: 2.66207	Sterimol/B3: 3.4635
Sterimol/B4: 8.43265	Sterimol/L: 20.8649

Surface and Volume Properties
Accessible surface: 668.559	Positive charged surface: 478.463	Negative charged surface: 184.356	Volume: 345.875
Hydrophobic surface: 499.175	Hydrophilic surface: 169.384

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.