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MMsINC code: MMs01391881

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

OC(=O)C(NCc1ccccc1)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C19H22N2O3/c1-2-15-10-6-7-11-16(15)21-18(22)12-17(19(23)24)20-13-14-8-4-3-5-9-14/h3-11,17,20H,2,12-13H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8707 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.67526	SlogP: 3.08697	Reactive groups: 0

Topological Properties
Globularity: 0.0563196	Sterimol/B1: 2.04442	Sterimol/B2: 4.79826	Sterimol/B3: 5.8149
Sterimol/B4: 6.23072	Sterimol/L: 15.6056

Surface and Volume Properties
Accessible surface: 596.997	Positive charged surface: 363.36	Negative charged surface: 233.637	Volume: 325.5
Hydrophobic surface: 461.949	Hydrophilic surface: 135.048

Pharmacophoric Properties
Hydrogen bond donors: 4	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.