MMsINC Database Search


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MMsINC code: MMs01002809

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O1CCc2c(cccc2)C1CNC(=O)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C19H20N2O4/c1-24-16-9-5-4-8-15(16)21-19(23)18(22)20-12-17-14-7-3-2-6-13(14)10-11-25-17/h2-9,17H,10-12H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.677 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.90433	SlogP: 2.15937	Reactive groups: 0

Topological Properties
Globularity: 0.0476316	Sterimol/B1: 2.44474	Sterimol/B2: 2.45915	Sterimol/B3: 4.74497
Sterimol/B4: 6.6457	Sterimol/L: 18.306

Surface and Volume Properties
Accessible surface: 610.364	Positive charged surface: 416.548	Negative charged surface: 193.817	Volume: 322.5
Hydrophobic surface: 505.755	Hydrophilic surface: 104.609

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.