MMsINC Database Search


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MMsINC code: MMs02749636

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

O(C)c1ccc(OC)cc1-c1cnc(OC(C)(C)C)nc1OC(C)(C)C

InChI:

InChI=1/C20H28N2O4/c1-19(2,3)25-17-15(12-21-18(22-17)26-20(4,5)6)14-11-13(23-7)9-10-16(14)24-8/h9-12H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.886 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -5.7919	SlogP: 4.5154	Reactive groups: 0

Topological Properties
Globularity: 0.172516	Sterimol/B1: 3.07654	Sterimol/B2: 4.73605	Sterimol/B3: 4.74686
Sterimol/B4: 8.35118	Sterimol/L: 15.8815

Surface and Volume Properties
Accessible surface: 641.217	Positive charged surface: 478.821	Negative charged surface: 160.209	Volume: 362.75
Hydrophobic surface: 508.951	Hydrophilic surface: 132.266

Pharmacophoric Properties
Hydrogen bond donors: 0	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.