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MMsINC code: MMs03211694

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O1C=2C(C=C/C(=N/CC)/C=2)=C(c2c1cc(NCC)cc2)c1ccccc1C(O)=O

InChI:

InChI=1/C24H22N2O3/c1-3-25-15-9-11-19-21(13-15)29-22-14-16(26-4-2)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-14,25H,3-4H2,1-2H3,(H,27,28)/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.778 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -6.2432	SlogP: 4.74279	Reactive groups: 0

Topological Properties
Globularity: 0.0764729	Sterimol/B1: 3.1361	Sterimol/B2: 4.27095	Sterimol/B3: 4.92847
Sterimol/B4: 9.31628	Sterimol/L: 18.93

Surface and Volume Properties
Accessible surface: 657.502	Positive charged surface: 431.831	Negative charged surface: 223.45	Volume: 378.875
Hydrophobic surface: 502.944	Hydrophilic surface: 154.558

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

MMs03211695
PUBCHEM-ZINC05139771