MMsINC Database Search


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MMsINC code: MMs00114900

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

OC(C(C)c1nc2c(n1C)cccc2)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22N2O/c1-17(22-24-20-15-9-10-16-21(20)25(22)2)23(26,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-17,26H,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9191 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.10047	SlogP: 5.2836	Reactive groups: 0

Topological Properties
Globularity: 0.242235	Sterimol/B1: 2.22167	Sterimol/B2: 4.06345	Sterimol/B3: 4.76155
Sterimol/B4: 8.83605	Sterimol/L: 15.9324

Surface and Volume Properties
Accessible surface: 580.767	Positive charged surface: 354.651	Negative charged surface: 226.116	Volume: 350.875
Hydrophobic surface: 541.565	Hydrophilic surface: 39.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.