MMsINC Database Search


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MMsINC code: MMs02163382

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O1c2cc(ccc2OC1)CNc1nc(C)c(cc1C(OCC)=O)C(OC)=O

InChI:

InChI=1/C19H20N2O6/c1-4-25-19(23)14-8-13(18(22)24-3)11(2)21-17(14)20-9-12-5-6-15-16(7-12)27-10-26-15/h5-8H,4,9-10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3968 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -3.36152	SlogP: 2.96052	Reactive groups: 0

Topological Properties
Globularity: 0.0466587	Sterimol/B1: 2.48881	Sterimol/B2: 3.43358	Sterimol/B3: 4.16226
Sterimol/B4: 10.9583	Sterimol/L: 18.5731

Surface and Volume Properties
Accessible surface: 664.255	Positive charged surface: 489.678	Negative charged surface: 174.578	Volume: 339.625
Hydrophobic surface: 505.791	Hydrophilic surface: 158.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.