MMsINC Database Search


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MMsINC code: MMs03644146

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

OCCC1CCN(CC1)C(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1

InChI:

InChI=1/C23H26N2O3/c26-16-13-18-11-14-25(15-12-18)23(28)21(17-19-7-3-1-4-8-19)24-22(27)20-9-5-2-6-10-20/h1-10,17-18,26H,11-16H2,(H,24,27)/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.282 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -4.5648	SlogP: 3.0785	Reactive groups: 0

Topological Properties
Globularity: 0.188485	Sterimol/B1: 3.44296	Sterimol/B2: 3.47354	Sterimol/B3: 6.13614
Sterimol/B4: 9.74457	Sterimol/L: 15.29

Surface and Volume Properties
Accessible surface: 660.269	Positive charged surface: 421.083	Negative charged surface: 239.186	Volume: 380.625
Hydrophobic surface: 561.001	Hydrophilic surface: 99.268

Pharmacophoric Properties
Hydrogen bond donors: 2	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.