MMsINC Database Search


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MMsINC code: MMs02814500

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(CC)C(=O)Nc1ccc(cc1)\C=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C20H18N2O2/c1-2-24-20(23)22-17-11-8-15(9-12-17)7-10-16-13-14-21-19-6-4-3-5-18(16)19/h3-14H,2H2,1H3,(H,22,23)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6388 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.45372	SlogP: 4.9736	Reactive groups: 0

Topological Properties
Globularity: 0.00674346	Sterimol/B1: 2.58524	Sterimol/B2: 2.89503	Sterimol/B3: 4.0143
Sterimol/B4: 6.43367	Sterimol/L: 19.5268

Surface and Volume Properties
Accessible surface: 609.37	Positive charged surface: 368.452	Negative charged surface: 234.954	Volume: 317.625
Hydrophobic surface: 502.796	Hydrophilic surface: 106.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.