MMsINC Database Search


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MMsINC code: MMs00752731

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

Oc1ccccc1\C=N\CCCCC\N=C\c1ccccc1O

InChI:

InChI=1/C19H22N2O2/c22-18-10-4-2-8-16(18)14-20-12-6-1-7-13-21-15-17-9-3-5-11-19(17)23/h2-5,8-11,14-15,22-23H,1,6-7,12-13H2/b20-14+,21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2511 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.26239	SlogP: 3.8061	Reactive groups: 0

Topological Properties
Globularity: 0.0448797	Sterimol/B1: 2.63269	Sterimol/B2: 2.95493	Sterimol/B3: 4.75868
Sterimol/B4: 4.83116	Sterimol/L: 20.7749

Surface and Volume Properties
Accessible surface: 645.162	Positive charged surface: 451.354	Negative charged surface: 193.808	Volume: 321.875
Hydrophobic surface: 537.776	Hydrophilic surface: 107.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.