MMsINC Database Search


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MMsINC code: MMs00521293

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O(CC(=O)NCc1ccc(-n2cccc2)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H20N2O2/c26-23(17-27-22-12-9-19-5-1-2-6-20(19)15-22)24-16-18-7-10-21(11-8-18)25-13-3-4-14-25/h1-15H,16-17H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3776 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -5.4147	SlogP: 4.5921	Reactive groups: 0

Topological Properties
Globularity: 0.0268264	Sterimol/B1: 3.15487	Sterimol/B2: 3.62166	Sterimol/B3: 3.62458
Sterimol/B4: 5.85186	Sterimol/L: 22.1738

Surface and Volume Properties
Accessible surface: 674.344	Positive charged surface: 352.347	Negative charged surface: 310.925	Volume: 357.875
Hydrophobic surface: 569.001	Hydrophilic surface: 105.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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.