MMsINC Database Search


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MMsINC code: MMs00622592

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1C

InChI:

InChI=1/C22H20N2O2/c1-16-9-5-6-12-18(16)22(26)24-20-14-8-7-13-19(20)21(25)23-15-17-10-3-2-4-11-17/h2-14H,15H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6008 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.74282	SlogP: 4.44372	Reactive groups: 0

Topological Properties
Globularity: 0.0454556	Sterimol/B1: 2.74419	Sterimol/B2: 4.47479	Sterimol/B3: 5.79176
Sterimol/B4: 5.94687	Sterimol/L: 18.3381

Surface and Volume Properties
Accessible surface: 622.149	Positive charged surface: 361.831	Negative charged surface: 260.318	Volume: 341.625
Hydrophobic surface: 569.923	Hydrophilic surface: 52.226

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.