MMsINC Database Search


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MMsINC code: MMs01310310

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(CC)c1ncccc1C(OCC(=O)N1c2c(CC1C)cccc2)=O

InChI:

InChI=1/C19H20N2O4/c1-3-24-18-15(8-6-10-20-18)19(23)25-12-17(22)21-13(2)11-14-7-4-5-9-16(14)21/h4-10,13H,3,11-12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1399 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.59884	SlogP: 2.61487	Reactive groups: 0

Topological Properties
Globularity: 0.0176465	Sterimol/B1: 2.59763	Sterimol/B2: 2.94931	Sterimol/B3: 3.07283
Sterimol/B4: 8.80612	Sterimol/L: 15.7228

Surface and Volume Properties
Accessible surface: 613.424	Positive charged surface: 418.949	Negative charged surface: 194.475	Volume: 324.5
Hydrophobic surface: 495.975	Hydrophilic surface: 117.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.