MMsINC Database Search


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MMsINC code: MMs00759413

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(NCc1ccccc1)CCCCCCC(=O)NCc1ccccc1

InChI:

InChI=1/C22H28N2O2/c25-21(23-17-19-11-5-3-6-12-19)15-9-1-2-10-16-22(26)24-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9848 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -4.6693	SlogP: 4.4926	Reactive groups: 0

Topological Properties
Globularity: 0.0209683	Sterimol/B1: 2.80922	Sterimol/B2: 3.61702	Sterimol/B3: 3.62174
Sterimol/B4: 4.63492	Sterimol/L: 25.569

Surface and Volume Properties
Accessible surface: 732.013	Positive charged surface: 487.208	Negative charged surface: 244.805	Volume: 371.625
Hydrophobic surface: 628.904	Hydrophilic surface: 103.109

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.