MMsINC Database Search


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MMsINC code: MMs01536952

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

o1cccc1CNc1ccccc1C(OCC(=O)NC(CCC)C)=O

InChI:

InChI=1/C19H24N2O4/c1-3-7-14(2)21-18(22)13-25-19(23)16-9-4-5-10-17(16)20-12-15-8-6-11-24-15/h4-6,8-11,14,20H,3,7,12-13H2,1-2H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8806 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.62652	SlogP: 3.6197	Reactive groups: 0

Topological Properties
Globularity: 0.0518146	Sterimol/B1: 2.47858	Sterimol/B2: 4.31945	Sterimol/B3: 5.6174
Sterimol/B4: 8.75591	Sterimol/L: 16.9325

Surface and Volume Properties
Accessible surface: 671.783	Positive charged surface: 419.983	Negative charged surface: 251.8	Volume: 341.875
Hydrophobic surface: 533.92	Hydrophilic surface: 137.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.