MMsINC Database Search


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MMsINC code: MMs00634812

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

O(C)c1ccccc1\C=C\C=C(/C#N)\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C20H15N3O2/c1-25-18-12-5-2-7-14(18)8-6-9-15(13-21)19-22-17-11-4-3-10-16(17)20(24)23-19/h2-12H,1H3,(H,22,23,24)/b8-6+,15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6516 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -5.72178	SlogP: 3.63198	Reactive groups: 0

Topological Properties
Globularity: 0.00178705	Sterimol/B1: 2.37182	Sterimol/B2: 2.37855	Sterimol/B3: 2.49848
Sterimol/B4: 8.81852	Sterimol/L: 18.0654

Surface and Volume Properties
Accessible surface: 600.924	Positive charged surface: 340.128	Negative charged surface: 260.796	Volume: 319.75
Hydrophobic surface: 459.078	Hydrophilic surface: 141.846

Pharmacophoric Properties
Hydrogen bond donors: 1	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.