MMsINC Database Search


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MMsINC code: MMs00653626

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(CC(=O)NCc1ncccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H18N2O2/c23-20(22-14-18-8-4-5-13-21-18)15-24-19-11-9-17(10-12-19)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8161 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.69689	SlogP: 3.7102	Reactive groups: 0

Topological Properties
Globularity: 0.0177805	Sterimol/B1: 3.43067	Sterimol/B2: 3.44259	Sterimol/B3: 3.78978
Sterimol/B4: 5.81649	Sterimol/L: 20.548

Surface and Volume Properties
Accessible surface: 615.524	Positive charged surface: 353.834	Negative charged surface: 250.619	Volume: 314.625
Hydrophobic surface: 537.708	Hydrophilic surface: 77.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.