MMsINC Database Search


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MMsINC code: MMs01047590

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(CC)c1ccccc1CNC(=O)CCc1c2c(n(c1)CC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8494 kcal/mol

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

Topological Properties
Globularity: 0.0531364	Sterimol/B1: 3.63084	Sterimol/B2: 3.66249	Sterimol/B3: 4.08196
Sterimol/B4: 8.01219	Sterimol/L: 17.5284

Surface and Volume Properties
Accessible surface: 678.108	Positive charged surface: 453.443	Negative charged surface: 220.94	Volume: 366.25
Hydrophobic surface: 573.281	Hydrophilic surface: 104.827

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.