MMsINC Database Search


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MMsINC code: MMs02776361

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C(N1CCCC1)CCc1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C22H26N2O2/c25-21(14-10-18-6-2-1-3-7-18)23-20-12-8-19(9-13-20)11-15-22(26)24-16-4-5-17-24/h1-3,6-9,12-13H,4-5,10-11,14-17H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9734 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -3.83417	SlogP: 3.81284	Reactive groups: 0

Topological Properties
Globularity: 0.0272013	Sterimol/B1: 3.53689	Sterimol/B2: 3.6549	Sterimol/B3: 3.78894
Sterimol/B4: 4.72834	Sterimol/L: 23.1772

Surface and Volume Properties
Accessible surface: 680.86	Positive charged surface: 460.082	Negative charged surface: 220.777	Volume: 362.625
Hydrophobic surface: 605.161	Hydrophilic surface: 75.699

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.