MMsINC Database Search


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MMsINC code: MMs00351006

Type: Neutral
Formula: C₂₂H₁₅N₃O₂

SMILES:

o1c(ccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2)-c1ccc(cc1)C(=O)C

InChI:

InChI=1/C22H15N3O2/c1-14(26)15-6-8-16(9-7-15)21-11-10-18(27-21)12-17(13-23)22-24-19-4-2-3-5-20(19)25-22/h2-12H,1H3,(H,24,25)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8486 kcal/mol

Physical Properties
Molecular Weight: 353.381 g/mol	logS: -6.72966	SlogP: 5.08968	Reactive groups: 0

Topological Properties
Globularity: 0.0693837	Sterimol/B1: 3.26443	Sterimol/B2: 3.54553	Sterimol/B3: 6.16265
Sterimol/B4: 6.19371	Sterimol/L: 16.7681

Surface and Volume Properties
Accessible surface: 595.379	Positive charged surface: 320.514	Negative charged surface: 274.865	Volume: 340.25
Hydrophobic surface: 456.582	Hydrophilic surface: 138.797

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.