MMsINC Database Search


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MMsINC code: MMs00611377

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O1c2c(OCC1CCC(=O)Nc1nccc(c1)C)cccc2

InChI:

InChI=1/C17H18N2O3/c1-12-8-9-18-16(10-12)19-17(20)7-6-13-11-21-14-4-2-3-5-15(14)22-13/h2-5,8-10,13H,6-7,11H2,1H3,(H,18,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1906 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.24164	SlogP: 2.94872	Reactive groups: 0

Topological Properties
Globularity: 0.021006	Sterimol/B1: 2.69247	Sterimol/B2: 3.12492	Sterimol/B3: 3.35684
Sterimol/B4: 5.75484	Sterimol/L: 18.952

Surface and Volume Properties
Accessible surface: 565.543	Positive charged surface: 390.365	Negative charged surface: 175.177	Volume: 286
Hydrophobic surface: 492.404	Hydrophilic surface: 73.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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.