MMsINC Database Search


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MMsINC code: MMs01066106

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)NC1CCCC1

InChI:

InChI=1/C23H24N2O3/c1-16-21(15-27-20-9-3-2-4-10-20)25-23(28-16)18-13-11-17(12-14-18)22(26)24-19-7-5-6-8-19/h2-4,9-14,19H,5-8,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6429 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -6.27171	SlogP: 5.16782	Reactive groups: 0

Topological Properties
Globularity: 0.0312765	Sterimol/B1: 2.28948	Sterimol/B2: 3.36985	Sterimol/B3: 4.10068
Sterimol/B4: 7.99854	Sterimol/L: 21.2546

Surface and Volume Properties
Accessible surface: 704.144	Positive charged surface: 438.186	Negative charged surface: 265.958	Volume: 374.125
Hydrophobic surface: 632.047	Hydrophilic surface: 72.097

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.