MMsINC Database Search


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MMsINC code: MMs01997859

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

OC(CNC(CO)(C)C)Cn1cc(c2c1cccc2)C=O

InChI:

InChI=1/C16H22N2O3/c1-16(2,11-20)17-7-13(21)9-18-8-12(10-19)14-5-3-4-6-15(14)18/h3-6,8,10,13,17,20-21H,7,9,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.485 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -1.59118	SlogP: 1.4416	Reactive groups: 1

Topological Properties
Globularity: 0.0598928	Sterimol/B1: 2.56362	Sterimol/B2: 3.90837	Sterimol/B3: 4.16949
Sterimol/B4: 6.6923	Sterimol/L: 15.7692

Surface and Volume Properties
Accessible surface: 547.849	Positive charged surface: 357.189	Negative charged surface: 185.274	Volume: 293
Hydrophobic surface: 349.888	Hydrophilic surface: 197.961

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01997860
IFLAB-ZINC02709123