MMsINC Database Search


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MMsINC code: MMs02970048

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1CCOc2c1cc(cc2)C(NC(=O)CC(C)c1ccccc1)C

InChI:

InChI=1/C20H23NO3/c1-14(16-6-4-3-5-7-16)12-20(22)21-15(2)17-8-9-18-19(13-17)24-11-10-23-18/h3-9,13-15H,10-12H2,1-2H3,(H,21,22)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1296 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.33433	SlogP: 3.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0624405	Sterimol/B1: 2.01336	Sterimol/B2: 4.21398	Sterimol/B3: 5.25639
Sterimol/B4: 5.92485	Sterimol/L: 18.6525

Surface and Volume Properties
Accessible surface: 614.662	Positive charged surface: 411.601	Negative charged surface: 203.06	Volume: 326.75
Hydrophobic surface: 529.494	Hydrophilic surface: 85.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.