MMsINC Database Search


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MMsINC code: MMs00624067

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1c(cccc1C)C)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C22H20N2O2/c1-15-8-6-9-16(2)20(15)24-22(26)18-12-7-13-19(14-18)23-21(25)17-10-4-3-5-11-17/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)=128.803 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.6458	SlogP: 4.80804	Reactive groups: 0

Topological Properties
Globularity: 0.0538556	Sterimol/B1: 2.39902	Sterimol/B2: 4.73738	Sterimol/B3: 5.8275
Sterimol/B4: 5.88479	Sterimol/L: 18.3311

Surface and Volume Properties
Accessible surface: 616.084	Positive charged surface: 341.045	Negative charged surface: 275.039	Volume: 342.375
Hydrophobic surface: 558.355	Hydrophilic surface: 57.729

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.