MMsINC Database Search


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MMsINC code: MMs03858490

Type: Neutral
Formula: C₂₂H₃₂N₂O₂

SMILES:

Oc1cc(ccc1)-c1c(C(=O)N)c(n(CCC(C)C)c1CCCCC)C

InChI:

InChI=1/C22H32N2O2/c1-5-6-7-11-19-21(17-9-8-10-18(25)14-17)20(22(23)26)16(4)24(19)13-12-15(2)3/h8-10,14-15,25H,5-7,11-13H2,1-4H3,(H2,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7542 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -5.97229	SlogP: 5.31319	Reactive groups: 0

Topological Properties
Globularity: 0.15293	Sterimol/B1: 2.20567	Sterimol/B2: 3.93083	Sterimol/B3: 4.67526
Sterimol/B4: 12.6698	Sterimol/L: 15.4173

Surface and Volume Properties
Accessible surface: 668.894	Positive charged surface: 456.971	Negative charged surface: 211.923	Volume: 383.875
Hydrophobic surface: 459.067	Hydrophilic surface: 209.827

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.