MMsINC Database Search


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MMsINC code: MMs00533649

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(CC(=O)NCCOc1ccccc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C22H27NO3/c24-22(23-15-16-25-20-9-5-2-6-10-20)17-26-21-13-11-19(12-14-21)18-7-3-1-4-8-18/h2,5-6,9-14,18H,1,3-4,7-8,15-17H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0297 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -6.40053	SlogP: 4.3083	Reactive groups: 0

Topological Properties
Globularity: 0.0312516	Sterimol/B1: 2.46382	Sterimol/B2: 3.70595	Sterimol/B3: 3.74852
Sterimol/B4: 7.66491	Sterimol/L: 20.7826

Surface and Volume Properties
Accessible surface: 686.068	Positive charged surface: 471.608	Negative charged surface: 214.46	Volume: 360
Hydrophobic surface: 623.064	Hydrophilic surface: 63.004

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.