MMsINC Database Search


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MMsINC code: MMs02708261

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

O1CC(=Cc2c1c(OC)ccc2)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H15N3O2/c1-24-18-8-4-5-14-9-13(12-25-19(14)18)10-15(11-21)20-22-16-6-2-3-7-17(16)23-20/h2-10H,12H2,1H3,(H,22,23)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7424 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -5.03565	SlogP: 3.95448	Reactive groups: 0

Topological Properties
Globularity: 0.039426	Sterimol/B1: 2.85188	Sterimol/B2: 3.00367	Sterimol/B3: 4.20855
Sterimol/B4: 5.13419	Sterimol/L: 18.8809

Surface and Volume Properties
Accessible surface: 597.568	Positive charged surface: 376.047	Negative charged surface: 221.521	Volume: 314.75
Hydrophobic surface: 473.089	Hydrophilic surface: 124.479

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.