MMsINC Database Search


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MMsINC code: MMs00709462

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(Nc1ccccc1C)CCCCCCC(=O)Nc1ccccc1C

InChI:

InChI=1/C22H28N2O2/c1-17-11-7-9-13-19(17)23-21(25)15-5-3-4-6-16-22(26)24-20-14-10-8-12-18(20)2/h7-14H,3-6,15-16H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1899 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -5.10216	SlogP: 5.22124	Reactive groups: 0

Topological Properties
Globularity: 0.00906677	Sterimol/B1: 2.54817	Sterimol/B2: 2.89216	Sterimol/B3: 2.97012
Sterimol/B4: 6.83063	Sterimol/L: 23.1292

Surface and Volume Properties
Accessible surface: 698.831	Positive charged surface: 461.961	Negative charged surface: 236.869	Volume: 372
Hydrophobic surface: 633.589	Hydrophilic surface: 65.242

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.