MMsINC Database Search


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MMsINC code: MMs01444249

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

o1cc(nc1-c1ccccc1)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H17NO2/c1-3-7-17(8-4-1)18-11-13-21(14-12-18)24-15-20-16-25-22(23-20)19-9-5-2-6-10-19/h1-14,16H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.584 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -7.28265	SlogP: 5.854	Reactive groups: 0

Topological Properties
Globularity: 0.00118002	Sterimol/B1: 2.37398	Sterimol/B2: 2.37611	Sterimol/B3: 3.6018
Sterimol/B4: 4.9943	Sterimol/L: 21.7845

Surface and Volume Properties
Accessible surface: 619.472	Positive charged surface: 315.236	Negative charged surface: 293.166	Volume: 326.75
Hydrophobic surface: 582.006	Hydrophilic surface: 37.466

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.