MMsINC Database Search


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MMsINC code: MMs01070570

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

o1cccc1CN(C)C1N(c2c(cccc2)C1=O)C(=O)C

InChI:

InChI=1/C16H16N2O3/c1-11(19)18-14-8-4-3-7-13(14)15(20)16(18)17(2)10-12-6-5-9-21-12/h3-9,16H,10H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.5 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.24018	SlogP: 2.5533	Reactive groups: 0

Topological Properties
Globularity: 0.166962	Sterimol/B1: 2.56719	Sterimol/B2: 2.71019	Sterimol/B3: 4.84886
Sterimol/B4: 7.55591	Sterimol/L: 13.2277

Surface and Volume Properties
Accessible surface: 490.999	Positive charged surface: 273.333	Negative charged surface: 217.666	Volume: 270.625
Hydrophobic surface: 416.891	Hydrophilic surface: 74.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.