MMsINC Database Search


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MMsINC code: MMs02838364

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O1c2c(cc(OC)cc2)/C(=N\Cc2cccnc2)/C=C1c1ccccc1

InChI:

InChI=1/C22H18N2O2/c1-25-18-9-10-21-19(12-18)20(24-15-16-6-5-11-23-14-16)13-22(26-21)17-7-3-2-4-8-17/h2-14H,15H2,1H3/b24-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.572 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -5.2034	SlogP: 4.7794	Reactive groups: 0

Topological Properties
Globularity: 0.0836161	Sterimol/B1: 3.95321	Sterimol/B2: 3.99446	Sterimol/B3: 4.06733
Sterimol/B4: 10.0709	Sterimol/L: 16.2944

Surface and Volume Properties
Accessible surface: 606.523	Positive charged surface: 404.694	Negative charged surface: 201.83	Volume: 337.75
Hydrophobic surface: 562.273	Hydrophilic surface: 44.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.