MMsINC Database Search


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MMsINC code: MMs00884265

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(CCCn1c2c(nc1-c1ccc(OC)cc1)cccc2)c1ccccc1

InChI:

InChI=1/C23H22N2O2/c1-26-19-14-12-18(13-15-19)23-24-21-10-5-6-11-22(21)25(23)16-7-17-27-20-8-3-2-4-9-20/h2-6,8-15H,7,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.39 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.48112	SlogP: 5.4474	Reactive groups: 0

Topological Properties
Globularity: 0.0535103	Sterimol/B1: 2.57027	Sterimol/B2: 3.65825	Sterimol/B3: 3.94019
Sterimol/B4: 13.1086	Sterimol/L: 15.6391

Surface and Volume Properties
Accessible surface: 653.018	Positive charged surface: 406.87	Negative charged surface: 246.147	Volume: 359.875
Hydrophobic surface: 614.761	Hydrophilic surface: 38.257

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.