MMsINC Database Search


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MMsINC code: MMs02599692

Type: Neutral
Formula: C₂₄H₁₉NO₃

SMILES:

O1c2c(cccc2)/C(=N/c2ccc(cc2)C(OCC)=O)/C=C1c1ccccc1

InChI:

InChI=1/C24H19NO3/c1-2-27-24(26)18-12-14-19(15-13-18)25-21-16-23(17-8-4-3-5-9-17)28-22-11-7-6-10-20(21)22/h3-16H,2H2,1H3/b25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.841 kcal/mol

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -7.17606	SlogP: 5.4176	Reactive groups: 0

Topological Properties
Globularity: 0.0479872	Sterimol/B1: 2.42152	Sterimol/B2: 5.13505	Sterimol/B3: 6.14147
Sterimol/B4: 6.97271	Sterimol/L: 18.1234

Surface and Volume Properties
Accessible surface: 659.323	Positive charged surface: 392.68	Negative charged surface: 266.644	Volume: 362.625
Hydrophobic surface: 587.996	Hydrophilic surface: 71.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.