MMsINC Database Search


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MMsINC code: MMs02618076

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)c2ccccc2)cc1)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.5 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.2727	SlogP: 4.80804	Reactive groups: 0

Topological Properties
Globularity: 0.00818031	Sterimol/B1: 2.51404	Sterimol/B2: 3.01399	Sterimol/B3: 3.20961
Sterimol/B4: 5.37003	Sterimol/L: 21.6139

Surface and Volume Properties
Accessible surface: 635.456	Positive charged surface: 360.058	Negative charged surface: 275.398	Volume: 344.75
Hydrophobic surface: 572.175	Hydrophilic surface: 63.281

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.