MMsINC Database Search


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MMsINC code: MMs02610028

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3969 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.99348	SlogP: 1.7868	Reactive groups: 0

Topological Properties
Globularity: 0.254713	Sterimol/B1: 2.65521	Sterimol/B2: 4.53228	Sterimol/B3: 6.38585
Sterimol/B4: 8.16271	Sterimol/L: 13.0695

Surface and Volume Properties
Accessible surface: 593.916	Positive charged surface: 441.888	Negative charged surface: 152.027	Volume: 323.75
Hydrophobic surface: 459.282	Hydrophilic surface: 134.634

Pharmacophoric Properties
Hydrogen bond donors: 2	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.