MMsINC Database Search


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MMsINC code: MMs02710252

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

O(CC(OCC)=O)c1ccc(cc1)\C=C(/C#N)\c1ccc(cc1)C#N

InChI:

InChI=1/C20H16N2O3/c1-2-24-20(23)14-25-19-9-5-15(6-10-19)11-18(13-22)17-7-3-16(12-21)4-8-17/h3-11H,2,14H2,1H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.106 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -5.15581	SlogP: 3.56437	Reactive groups: 1

Topological Properties
Globularity: 0.0137688	Sterimol/B1: 2.49582	Sterimol/B2: 2.80282	Sterimol/B3: 3.63426
Sterimol/B4: 6.32348	Sterimol/L: 22.7719

Surface and Volume Properties
Accessible surface: 638.417	Positive charged surface: 362.102	Negative charged surface: 276.315	Volume: 325.75
Hydrophobic surface: 428.288	Hydrophilic surface: 210.129

Pharmacophoric Properties
Hydrogen bond donors: 0	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.