MMsINC Database Search


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MMsINC code: MMs01179119

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O1c2c(CC1)cccc2C(=O)N(Cc1ncccc1)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.958 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -4.30628	SlogP: 4.43829	Reactive groups: 0

Topological Properties
Globularity: 0.230902	Sterimol/B1: 2.78648	Sterimol/B2: 5.65508	Sterimol/B3: 5.84604
Sterimol/B4: 6.25957	Sterimol/L: 13.3412

Surface and Volume Properties
Accessible surface: 567.455	Positive charged surface: 383.602	Negative charged surface: 183.853	Volume: 342.625
Hydrophobic surface: 525.767	Hydrophilic surface: 41.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.