MMsINC Database Search


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MMsINC code: MMs03214409

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

O(C(C#CC)(c1ccccc1)c1ccccc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C23H25NO2/c1-2-18-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)26-22(25)24-21-16-10-5-11-17-21/h3-4,6-9,12-15,21H,5,10-11,16-17H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8225 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -6.09592	SlogP: 5.32391	Reactive groups: 0

Topological Properties
Globularity: 0.215099	Sterimol/B1: 1.98726	Sterimol/B2: 2.76279	Sterimol/B3: 8.00694
Sterimol/B4: 8.74526	Sterimol/L: 16.1806

Surface and Volume Properties
Accessible surface: 648.356	Positive charged surface: 424.689	Negative charged surface: 223.667	Volume: 362.25
Hydrophobic surface: 605.878	Hydrophilic surface: 42.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.