MMsINC Database Search


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MMsINC code: MMs03884166

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O(CC)c1ccc(N\C(=N\c2ccccc2C)\c2ccccc2)cc1

InChI:

InChI=1/C22H22N2O/c1-3-25-20-15-13-19(14-16-20)23-22(18-10-5-4-6-11-18)24-21-12-8-7-9-17(21)2/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)=111.274 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.81156	SlogP: 5.58412	Reactive groups: 0

Topological Properties
Globularity: 0.0869434	Sterimol/B1: 3.50687	Sterimol/B2: 4.58857	Sterimol/B3: 4.87783
Sterimol/B4: 5.98804	Sterimol/L: 16.8283

Surface and Volume Properties
Accessible surface: 613.769	Positive charged surface: 388.531	Negative charged surface: 225.238	Volume: 343.25
Hydrophobic surface: 566.269	Hydrophilic surface: 47.5

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

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Ions/Tautomers related molecules: no related molecules available.