MMsINC Database Search


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MMsINC code: MMs01209634

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

o1c2cc(ccc2nc1-c1ccccc1OCC(=O)NC(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7494 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -6.05184	SlogP: 3.70662	Reactive groups: 0

Topological Properties
Globularity: 0.0253049	Sterimol/B1: 2.66524	Sterimol/B2: 3.28394	Sterimol/B3: 3.34773
Sterimol/B4: 10.05	Sterimol/L: 16.7112

Surface and Volume Properties
Accessible surface: 611.821	Positive charged surface: 395.685	Negative charged surface: 216.135	Volume: 319.75
Hydrophobic surface: 502.552	Hydrophilic surface: 109.269

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.