MMsINC Database Search


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MMsINC code: MMs01208203

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1OCC(=O)NCCC)cc(cc2)C

InChI:

InChI=1/C19H20N2O3/c1-3-10-20-18(22)12-23-16-7-5-4-6-14(16)19-21-15-11-13(2)8-9-17(15)24-19/h4-9,11H,3,10,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5443 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -5.9264	SlogP: 3.70822	Reactive groups: 0

Topological Properties
Globularity: 0.0100339	Sterimol/B1: 2.37922	Sterimol/B2: 2.51583	Sterimol/B3: 2.92393
Sterimol/B4: 10.0257	Sterimol/L: 17.8205

Surface and Volume Properties
Accessible surface: 610.045	Positive charged surface: 404.604	Negative charged surface: 205.441	Volume: 321.125
Hydrophobic surface: 509.616	Hydrophilic surface: 100.429

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.