MMsINC Database Search


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MMsINC code: MMs00893479

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O=C(C)c1cc(n(CC(=O)NC(CC)(C)C)c1C)-c1ccccc1

InChI:

InChI=1/C20H26N2O2/c1-6-20(4,5)21-19(24)13-22-14(2)17(15(3)23)12-18(22)16-10-8-7-9-11-16/h7-12H,6,13H2,1-5H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0764 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -4.09892	SlogP: 4.23732	Reactive groups: 0

Topological Properties
Globularity: 0.0866748	Sterimol/B1: 3.106	Sterimol/B2: 4.20272	Sterimol/B3: 5.0132
Sterimol/B4: 7.64259	Sterimol/L: 15.7653

Surface and Volume Properties
Accessible surface: 585.271	Positive charged surface: 358.081	Negative charged surface: 227.191	Volume: 340.5
Hydrophobic surface: 470.924	Hydrophilic surface: 114.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.