MMsINC Database Search


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MMsINC code: MMs00092124

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

o1c(ccc1C(=O)NCC1(CCOCC1)c1ccccc1)CC

InChI:

InChI=1/C19H23NO3/c1-2-16-8-9-17(23-16)18(21)20-14-19(10-12-22-13-11-19)15-6-4-3-5-7-15/h3-9H,2,10-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7461 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.07125	SlogP: 3.32017	Reactive groups: 0

Topological Properties
Globularity: 0.147052	Sterimol/B1: 3.96183	Sterimol/B2: 4.21236	Sterimol/B3: 5.20731
Sterimol/B4: 5.75064	Sterimol/L: 14.5114

Surface and Volume Properties
Accessible surface: 582.372	Positive charged surface: 396.504	Negative charged surface: 185.868	Volume: 314
Hydrophobic surface: 506.058	Hydrophilic surface: 76.314

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.