MMsINC Database Search


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MMsINC code: MMs00337730

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(CC)c1cc(OCC)ccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H19N3O2/c1-3-24-16-10-9-14(19(12-16)25-4-2)11-15(13-21)20-22-17-7-5-6-8-18(17)23-20/h5-12H,3-4H2,1-2H3,(H,22,23)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4981 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.02582	SlogP: 4.42448	Reactive groups: 0

Topological Properties
Globularity: 0.0221519	Sterimol/B1: 2.74415	Sterimol/B2: 2.904	Sterimol/B3: 3.69729
Sterimol/B4: 8.9211	Sterimol/L: 18.8283

Surface and Volume Properties
Accessible surface: 633.558	Positive charged surface: 401.328	Negative charged surface: 232.229	Volume: 330.75
Hydrophobic surface: 486.839	Hydrophilic surface: 146.719

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.