MMsINC Database Search


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MMsINC code: MMs02710264

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(CC)c1cc(ccc1OCC)\C=C(/C#N)\c1ccc(cc1)C#N

InChI:

InChI=1/C20H18N2O2/c1-3-23-19-10-7-16(12-20(19)24-4-2)11-18(14-22)17-8-5-15(13-21)6-9-17/h5-12H,3-4H2,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.024 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.12523	SlogP: 4.41987	Reactive groups: 0

Topological Properties
Globularity: 0.0237807	Sterimol/B1: 2.53788	Sterimol/B2: 2.7828	Sterimol/B3: 3.70684
Sterimol/B4: 8.9506	Sterimol/L: 18.8638

Surface and Volume Properties
Accessible surface: 624.74	Positive charged surface: 377.556	Negative charged surface: 247.184	Volume: 323.5
Hydrophobic surface: 435.397	Hydrophilic surface: 189.343

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.