MMsINC Database Search


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MMsINC code: MMs03012787

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

O(CC(=O)c1c2c([nH]c1C)cccc2)C(=O)\C=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C23H18N2O3/c1-15-23(18-7-3-5-9-20(18)24-15)21(26)14-28-22(27)13-12-17-11-10-16-6-2-4-8-19(16)25-17/h2-13,24H,14H2,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9612 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -5.71643	SlogP: 4.46382	Reactive groups: 0

Topological Properties
Globularity: 0.0545423	Sterimol/B1: 2.09365	Sterimol/B2: 3.06736	Sterimol/B3: 5.68924
Sterimol/B4: 8.05659	Sterimol/L: 20.9044

Surface and Volume Properties
Accessible surface: 670.452	Positive charged surface: 353.338	Negative charged surface: 306.912	Volume: 357.375
Hydrophobic surface: 547.39	Hydrophilic surface: 123.062

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.