MMsINC Database Search


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MMsINC code: MMs01405995

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(CC(=O)NCc1ccc(OC)cc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H25NO3/c1-20(2,3)16-7-11-18(12-8-16)24-14-19(22)21-13-15-5-9-17(23-4)10-6-15/h5-12H,13-14H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3777 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -5.44569	SlogP: 3.9543	Reactive groups: 0

Topological Properties
Globularity: 0.0336056	Sterimol/B1: 2.91625	Sterimol/B2: 4.16664	Sterimol/B3: 4.64763
Sterimol/B4: 4.72259	Sterimol/L: 20.5482

Surface and Volume Properties
Accessible surface: 642.708	Positive charged surface: 432.162	Negative charged surface: 210.546	Volume: 337.875
Hydrophobic surface: 516.875	Hydrophilic surface: 125.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.