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MMsINC code: MMs01881167

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)CCN1CC(C(C1)C)c1ccccc1

InChI:

InChI=1/C22H25NO3/c1-16-14-23(15-19(16)17-5-3-2-4-6-17)10-9-20(24)18-7-8-21-22(13-18)26-12-11-25-21/h2-8,13,16,19H,9-12,14-15H2,1H3/t16-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.915 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -3.97551	SlogP: 3.7661	Reactive groups: 0

Topological Properties
Globularity: 0.0332217	Sterimol/B1: 2.39414	Sterimol/B2: 3.47484	Sterimol/B3: 4.90927
Sterimol/B4: 5.54325	Sterimol/L: 20.7652

Surface and Volume Properties
Accessible surface: 627.164	Positive charged surface: 445.317	Negative charged surface: 181.847	Volume: 354.625
Hydrophobic surface: 556.718	Hydrophilic surface: 70.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01881168
IBS-ZINC04122134