MMsINC Database Search


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MMsINC code: MMs00650586

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(C(=O)c1ccccc1)C)c1cc(NC(=O)c2ccccc2C)ccc1

InChI:

InChI=1/C23H21NO3/c1-16-9-6-7-14-21(16)23(26)24-19-12-8-13-20(15-19)27-17(2)22(25)18-10-4-3-5-11-18/h3-15,17H,1-2H3,(H,24,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.638 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -6.30563	SlogP: 4.89752	Reactive groups: 0

Topological Properties
Globularity: 0.0353357	Sterimol/B1: 2.44801	Sterimol/B2: 3.21381	Sterimol/B3: 4.04731
Sterimol/B4: 7.90488	Sterimol/L: 20.5714

Surface and Volume Properties
Accessible surface: 651.891	Positive charged surface: 353.536	Negative charged surface: 298.355	Volume: 355.75
Hydrophobic surface: 566.293	Hydrophilic surface: 85.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.