MMsINC Database Search


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MMsINC code: MMs01047593

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)CNC(=O)CCc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C22H26N2O2/c1-3-24-16-18(20-7-5-6-8-21(20)24)11-14-22(25)23-15-17-9-12-19(13-10-17)26-4-2/h5-10,12-13,16H,3-4,11,14-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8983 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.13101	SlogP: 4.84167	Reactive groups: 0

Topological Properties
Globularity: 0.0575449	Sterimol/B1: 3.02361	Sterimol/B2: 3.05551	Sterimol/B3: 5.32881
Sterimol/B4: 6.93665	Sterimol/L: 21.0723

Surface and Volume Properties
Accessible surface: 684.868	Positive charged surface: 459.971	Negative charged surface: 221.173	Volume: 365.625
Hydrophobic surface: 569.517	Hydrophilic surface: 115.351

Pharmacophoric Properties
Hydrogen bond donors: 1	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.