MMsINC Database Search


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MMsINC code: MMs00809192

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(NCCCc1ccccc1)CCC(=O)NCCCc1ccccc1

InChI:

InChI=1/C22H28N2O2/c25-21(23-17-7-13-19-9-3-1-4-10-19)15-16-22(26)24-18-8-14-20-11-5-2-6-12-20/h1-6,9-12H,7-8,13-18H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6741 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -3.7618	SlogP: 3.26454	Reactive groups: 0

Topological Properties
Globularity: 0.0216514	Sterimol/B1: 2.52666	Sterimol/B2: 3.61687	Sterimol/B3: 3.62531
Sterimol/B4: 4.48948	Sterimol/L: 25.549

Surface and Volume Properties
Accessible surface: 725.26	Positive charged surface: 478.966	Negative charged surface: 246.294	Volume: 372.375
Hydrophobic surface: 628.661	Hydrophilic surface: 96.599

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.