MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03314399

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O(CC)c1ccc(N\C(=N/c2ccc(cc2)C)\c2ccccc2)cc1

InChI:

InChI=1/C22H22N2O/c1-3-25-21-15-13-20(14-16-21)24-22(18-7-5-4-6-8-18)23-19-11-9-17(2)10-12-19/h4-16H,3H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.469 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -6.12501	SlogP: 5.58412	Reactive groups: 0

Topological Properties
Globularity: 0.0587314	Sterimol/B1: 3.33455	Sterimol/B2: 3.93991	Sterimol/B3: 4.53931
Sterimol/B4: 7.2216	Sterimol/L: 16.4773

Surface and Volume Properties
Accessible surface: 626.993	Positive charged surface: 397.501	Negative charged surface: 229.493	Volume: 344.5
Hydrophobic surface: 576.848	Hydrophilic surface: 50.145

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.