MMsINC Database Search


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MMsINC code: MMs02645367

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O=C/1c2c(C\C\1=C/c1cn(nc1CC(C)C)-c1ccccc1)cccc2

InChI:

InChI=1/C23H22N2O/c1-16(2)12-22-19(15-25(24-22)20-9-4-3-5-10-20)14-18-13-17-8-6-7-11-21(17)23(18)26/h3-11,14-16H,12-13H2,1-2H3/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.186 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.85648	SlogP: 4.89314	Reactive groups: 1

Topological Properties
Globularity: 0.0386154	Sterimol/B1: 2.09344	Sterimol/B2: 3.14627	Sterimol/B3: 3.4524
Sterimol/B4: 12.0783	Sterimol/L: 15.5361

Surface and Volume Properties
Accessible surface: 622.608	Positive charged surface: 350.739	Negative charged surface: 271.869	Volume: 351.25
Hydrophobic surface: 526.424	Hydrophilic surface: 96.184

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.