MMsINC Database Search


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MMsINC code: MMs02943040

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O1C(C)=C(C(OCc2ccccc2)=O)C(C(C#N)=C1N)c1ccc(OCC)cc1

InChI:

InChI=1/C23H22N2O4/c1-3-27-18-11-9-17(10-12-18)21-19(13-24)22(25)29-15(2)20(21)23(26)28-14-16-7-5-4-6-8-16/h4-12,21H,3,14,25H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6591 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.63201	SlogP: 4.17678	Reactive groups: 0

Topological Properties
Globularity: 0.227645	Sterimol/B1: 2.10068	Sterimol/B2: 3.97006	Sterimol/B3: 6.66503
Sterimol/B4: 11.2708	Sterimol/L: 14.4441

Surface and Volume Properties
Accessible surface: 673.428	Positive charged surface: 423.551	Negative charged surface: 249.877	Volume: 376.25
Hydrophobic surface: 495.941	Hydrophilic surface: 177.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.