MMsINC Database Search


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MMsINC code: MMs00571316

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O(CC(=O)NCc1ccc(-n2cccc2)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H20N2O2/c26-23(17-27-22-9-5-7-19-6-1-2-8-21(19)22)24-16-18-10-12-20(13-11-18)25-14-3-4-15-25/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)=96.2262 kcal/mol

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

Topological Properties
Globularity: 0.0288932	Sterimol/B1: 3.46486	Sterimol/B2: 3.62138	Sterimol/B3: 3.62385
Sterimol/B4: 6.12488	Sterimol/L: 21.595

Surface and Volume Properties
Accessible surface: 665.339	Positive charged surface: 348.309	Negative charged surface: 305.959	Volume: 353.875
Hydrophobic surface: 569.946	Hydrophilic surface: 95.393

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.