MMsINC Database Search


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MMsINC code: MMs00593116

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2c(cccc2C)CC)c1C

InChI:

InChI=1/C20H20N2O2/c1-4-15-12-8-9-13(2)18(15)21-20(23)17-14(3)24-22-19(17)16-10-6-5-7-11-16/h5-12H,4H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.073 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.54595	SlogP: 4.77311	Reactive groups: 0

Topological Properties
Globularity: 0.0724726	Sterimol/B1: 3.23264	Sterimol/B2: 3.52094	Sterimol/B3: 4.86091
Sterimol/B4: 6.95522	Sterimol/L: 14.1329

Surface and Volume Properties
Accessible surface: 537.346	Positive charged surface: 290.57	Negative charged surface: 246.775	Volume: 320.25
Hydrophobic surface: 466.513	Hydrophilic surface: 70.833

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.