MMsINC Database Search


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MMsINC code: MMs00424364

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)CC)cc(C)c1O)cc(cc2C)C

InChI:

InChI=1/C19H20N2O3/c1-5-16(22)20-13-8-11(3)17(23)14(9-13)19-21-15-7-10(2)6-12(4)18(15)24-19/h6-9,23H,5H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6196 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -5.54468	SlogP: 4.47416	Reactive groups: 0

Topological Properties
Globularity: 0.0184341	Sterimol/B1: 2.20435	Sterimol/B2: 2.55926	Sterimol/B3: 3.42663
Sterimol/B4: 10.1395	Sterimol/L: 16.151

Surface and Volume Properties
Accessible surface: 602.969	Positive charged surface: 405.207	Negative charged surface: 197.762	Volume: 315.75
Hydrophobic surface: 477.986	Hydrophilic surface: 124.983

Pharmacophoric Properties
Hydrogen bond donors: 2	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.