MMsINC Database Search


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MMsINC code: MMs02709992

Type: Neutral
Formula: C₂₂H₁₇N₃

SMILES:

n1(c2c(cccc2)c(\C=C(/C#N)\c2ccc(cc2)C#N)c1C)CC=C

InChI:

InChI=1/C22H17N3/c1-3-12-25-16(2)21(20-6-4-5-7-22(20)25)13-19(15-24)18-10-8-17(14-23)9-11-18/h3-11,13H,1,12H2,2H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1407 kcal/mol

Physical Properties
Molecular Weight: 323.399 g/mol	logS: -5.36358	SlogP: 5.33799	Reactive groups: 0

Topological Properties
Globularity: 0.0658752	Sterimol/B1: 1.969	Sterimol/B2: 3.81699	Sterimol/B3: 3.99167
Sterimol/B4: 8.58549	Sterimol/L: 18.3326

Surface and Volume Properties
Accessible surface: 595.154	Positive charged surface: 310.153	Negative charged surface: 281.954	Volume: 335
Hydrophobic surface: 410.724	Hydrophilic surface: 184.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.