MMsINC Database Search


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MMsINC code: MMs03784300

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

Oc1ccccc1\C=N\Cc1cc(ccc1)C\N=C\c1ccccc1O

InChI:

InChI=1/C22H20N2O2/c25-21-10-3-1-8-19(21)15-23-13-17-6-5-7-18(12-17)14-24-16-20-9-2-4-11-22(20)26/h1-12,15-16,25-26H,13-14H2/b23-15+,24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.935 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -4.39854	SlogP: 4.8688	Reactive groups: 0

Topological Properties
Globularity: 0.0579641	Sterimol/B1: 2.49954	Sterimol/B2: 3.84519	Sterimol/B3: 4.64938
Sterimol/B4: 8.63359	Sterimol/L: 19.2146

Surface and Volume Properties
Accessible surface: 659.647	Positive charged surface: 427.169	Negative charged surface: 232.478	Volume: 353.125
Hydrophobic surface: 540.305	Hydrophilic surface: 119.342

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.