MMsINC Database Search


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MMsINC code: MMs02610036

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O(c1ccccc1C(=O)NC(COC)C)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C17H21N3O5/c1-11(10-22-2)18-16(21)12-7-5-6-8-13(12)25-17-19-14(23-3)9-15(20-17)24-4/h5-9,11H,10H2,1-4H3,(H,18,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5284 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -4.01145	SlogP: 2.0508	Reactive groups: 0

Topological Properties
Globularity: 0.205285	Sterimol/B1: 2.5737	Sterimol/B2: 3.73484	Sterimol/B3: 6.53857
Sterimol/B4: 8.41677	Sterimol/L: 14.9446

Surface and Volume Properties
Accessible surface: 620.765	Positive charged surface: 483.303	Negative charged surface: 137.462	Volume: 328.375
Hydrophobic surface: 531.483	Hydrophilic surface: 89.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.