MMsINC Database Search


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MMsINC code: MMs00807254

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)CC(C)C)c(OC)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5265 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -6.19259	SlogP: 4.488	Reactive groups: 0

Topological Properties
Globularity: 0.0336799	Sterimol/B1: 2.52671	Sterimol/B2: 2.57168	Sterimol/B3: 3.94083
Sterimol/B4: 10.162	Sterimol/L: 16.6118

Surface and Volume Properties
Accessible surface: 610.082	Positive charged surface: 416.217	Negative charged surface: 193.865	Volume: 317.375
Hydrophobic surface: 494.959	Hydrophilic surface: 115.123

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.