MMsINC Database Search


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MMsINC code: MMs00544082

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(C(=O)C)c1ccc(cc1OCC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H17N3O3/c1-3-25-19-11-14(8-9-18(19)26-13(2)24)10-15(12-21)20-22-16-6-4-5-7-17(16)23-20/h4-11H,3H2,1-2H3,(H,22,23)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2241 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -5.00175	SlogP: 3.95108	Reactive groups: 0

Topological Properties
Globularity: 0.0284392	Sterimol/B1: 2.52792	Sterimol/B2: 3.08146	Sterimol/B3: 4.24346
Sterimol/B4: 8.24528	Sterimol/L: 19.0228

Surface and Volume Properties
Accessible surface: 630.392	Positive charged surface: 370.02	Negative charged surface: 260.372	Volume: 330
Hydrophobic surface: 475.522	Hydrophilic surface: 154.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.