MMsINC Database Search


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MMsINC code: MMs01753635

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)CC(C(OCC)=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H20N2O3/c1-3-24-19(22)15(12-13-8-10-14(23-2)11-9-13)18-20-16-6-4-5-7-17(16)21-18/h4-11,15H,3,12H2,1-2H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.297 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.16112	SlogP: 3.46087	Reactive groups: 0

Topological Properties
Globularity: 0.0683766	Sterimol/B1: 2.47191	Sterimol/B2: 2.53438	Sterimol/B3: 4.64047
Sterimol/B4: 8.72254	Sterimol/L: 17.8654

Surface and Volume Properties
Accessible surface: 606.45	Positive charged surface: 401.791	Negative charged surface: 204.659	Volume: 319.25
Hydrophobic surface: 521.233	Hydrophilic surface: 85.217

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.