MMsINC Database Search


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MMsINC code: MMs02769690

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O(C(=O)c1c(c2n(C=CC(=C2)C#N)c1C(=O)c1ccccc1)C(OCC)=O)CC

InChI:

InChI=1/C22H18N2O5/c1-3-28-21(26)17-16-12-14(13-23)10-11-24(16)19(18(17)22(27)29-4-2)20(25)15-8-6-5-7-9-15/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0126 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -4.80639	SlogP: 3.46378	Reactive groups: 0

Topological Properties
Globularity: 0.133337	Sterimol/B1: 4.16389	Sterimol/B2: 4.26609	Sterimol/B3: 6.80995
Sterimol/B4: 9.09859	Sterimol/L: 16.1283

Surface and Volume Properties
Accessible surface: 677.99	Positive charged surface: 369.368	Negative charged surface: 308.622	Volume: 365.75
Hydrophobic surface: 464.031	Hydrophilic surface: 213.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.