MMsINC Database Search


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MMsINC code: MMs00740935

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C)CCCCCCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C22H28N2O2/c1-17-9-13-19(14-10-17)23-21(25)7-5-3-4-6-8-22(26)24-20-15-11-18(2)12-16-20/h9-16H,3-8H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7257 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -5.72906	SlogP: 5.22124	Reactive groups: 0

Topological Properties
Globularity: 0.0121223	Sterimol/B1: 2.62277	Sterimol/B2: 2.76277	Sterimol/B3: 3.07275
Sterimol/B4: 4.66465	Sterimol/L: 25.3562

Surface and Volume Properties
Accessible surface: 721.71	Positive charged surface: 484.404	Negative charged surface: 237.306	Volume: 371.5
Hydrophobic surface: 638.011	Hydrophilic surface: 83.699

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.