MMsINC Database Search


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MMsINC code: MMs00645337

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)CC)cc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H20N2O2/c1-2-21(25)23-19-12-14-20(15-13-19)24-22(26)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-15H,2H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.712 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.19247	SlogP: 4.9544	Reactive groups: 0

Topological Properties
Globularity: 0.0122795	Sterimol/B1: 2.49242	Sterimol/B2: 2.77259	Sterimol/B3: 3.82404
Sterimol/B4: 5.29072	Sterimol/L: 22.7739

Surface and Volume Properties
Accessible surface: 639.646	Positive charged surface: 354.337	Negative charged surface: 273.695	Volume: 343.25
Hydrophobic surface: 536.677	Hydrophilic surface: 102.969

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.