MMsINC Database Search


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MMsINC code: MMs00279105

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ccccc2OCCC)c1C

InChI:

InChI=1/C20H20N2O3/c1-3-13-24-17-12-8-7-11-16(17)21-20(23)18-14(2)25-22-19(18)15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4709 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.28915	SlogP: 4.69112	Reactive groups: 0

Topological Properties
Globularity: 0.172543	Sterimol/B1: 2.13974	Sterimol/B2: 5.34051	Sterimol/B3: 6.06702
Sterimol/B4: 6.23768	Sterimol/L: 16.2171

Surface and Volume Properties
Accessible surface: 620.379	Positive charged surface: 357.768	Negative charged surface: 262.611	Volume: 330.5
Hydrophobic surface: 537.076	Hydrophilic surface: 83.303

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.