MMsINC Database Search


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MMsINC code: MMs00529859

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O(CC(=O)NCCOc1ccc(cc1)C)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C23H29NO3/c1-18-7-11-21(12-8-18)26-16-15-24-23(25)17-27-22-13-9-20(10-14-22)19-5-3-2-4-6-19/h7-14,19H,2-6,15-17H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6896 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -6.87445	SlogP: 4.61672	Reactive groups: 0

Topological Properties
Globularity: 0.0276044	Sterimol/B1: 2.46471	Sterimol/B2: 3.65519	Sterimol/B3: 3.79843
Sterimol/B4: 8.19771	Sterimol/L: 22.0104

Surface and Volume Properties
Accessible surface: 719.276	Positive charged surface: 494.716	Negative charged surface: 224.561	Volume: 379.75
Hydrophobic surface: 655.821	Hydrophilic surface: 63.455

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.