MMsINC Database Search


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MMsINC code: MMs00714920

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(Nc1cccc(C)c1C)CCCCC(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.906 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -5.01956	SlogP: 5.05788	Reactive groups: 0

Topological Properties
Globularity: 0.0100519	Sterimol/B1: 2.97541	Sterimol/B2: 3.25956	Sterimol/B3: 4.40353
Sterimol/B4: 5.37182	Sterimol/L: 22.771

Surface and Volume Properties
Accessible surface: 678.898	Positive charged surface: 444.359	Negative charged surface: 234.539	Volume: 370.125
Hydrophobic surface: 612.487	Hydrophilic surface: 66.411

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.