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MMsINC code: MMs00017782

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O1C=2C(C=C/C(=N\C)/C=2)=C(c2c1cc(NC)cc2)c1ccccc1C(O)=O

InChI:

InChI=1/C22H18N2O3/c1-23-13-7-9-17-19(11-13)27-20-12-14(24-2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(25)26/h3-12,23H,1-2H3,(H,25,26)/b24-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.151 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.58878	SlogP: 3.96259	Reactive groups: 0

Topological Properties
Globularity: 0.127049	Sterimol/B1: 3.08818	Sterimol/B2: 4.31503	Sterimol/B3: 4.96216
Sterimol/B4: 9.55759	Sterimol/L: 15.6438

Surface and Volume Properties
Accessible surface: 609.269	Positive charged surface: 416.178	Negative charged surface: 190.665	Volume: 340.75
Hydrophobic surface: 488.1	Hydrophilic surface: 121.169

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00017783
ACROSORGANICS-ZINC04272047