MMsINC Database Search


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MMsINC code: MMs02578802

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O1c2c(cc(OC)cc2)/C(=N/c2cc(ccc2)C(OCC)=O)/C=C1c1ccccc1

InChI:

InChI=1/C25H21NO4/c1-3-29-25(27)18-10-7-11-19(14-18)26-22-16-24(17-8-5-4-6-9-17)30-23-13-12-20(28-2)15-21(22)23/h4-16H,3H2,1-2H3/b26-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.349 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -7.22644	SlogP: 5.4262	Reactive groups: 0

Topological Properties
Globularity: 0.0320362	Sterimol/B1: 2.87775	Sterimol/B2: 4.29955	Sterimol/B3: 6.28888
Sterimol/B4: 9.31051	Sterimol/L: 18.4303

Surface and Volume Properties
Accessible surface: 697.913	Positive charged surface: 442.432	Negative charged surface: 255.48	Volume: 385.375
Hydrophobic surface: 614.742	Hydrophilic surface: 83.171

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.