MMsINC Database Search


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MMsINC code: MMs00584020

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

o1cccc1CNC(=O)COc1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C22H23NO3/c1-22(2,17-7-4-3-5-8-17)18-10-12-19(13-11-18)26-16-21(24)23-15-20-9-6-14-25-20/h3-14H,15-16H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.069 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -6.27412	SlogP: 4.5671	Reactive groups: 0

Topological Properties
Globularity: 0.0583971	Sterimol/B1: 2.98923	Sterimol/B2: 4.13948	Sterimol/B3: 4.19936
Sterimol/B4: 7.40448	Sterimol/L: 18.1079

Surface and Volume Properties
Accessible surface: 649.624	Positive charged surface: 383.374	Negative charged surface: 266.25	Volume: 352.25
Hydrophobic surface: 540.203	Hydrophilic surface: 109.421

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.