MMsINC Database Search


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MMsINC code: MMs02192926

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N\c1ccc(cc1)C(OCC)=O)c1c(cc2)cccc1

InChI:

InChI=1/C23H18N2O4/c1-2-28-23(27)15-7-10-16(11-8-15)25-22-19(21(24)26)13-18-17-6-4-3-5-14(17)9-12-20(18)29-22/h3-13H,2H2,1H3,(H2,24,26)/b25-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.658 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -7.5646	SlogP: 4.0078	Reactive groups: 0

Topological Properties
Globularity: 0.0335915	Sterimol/B1: 3.44022	Sterimol/B2: 3.67473	Sterimol/B3: 4.62368
Sterimol/B4: 5.30463	Sterimol/L: 19.9488

Surface and Volume Properties
Accessible surface: 636.553	Positive charged surface: 375.637	Negative charged surface: 249.212	Volume: 357.375
Hydrophobic surface: 474.02	Hydrophilic surface: 162.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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.