MMsINC Database Search


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MMsINC code: MMs00175012

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)CCC(=O)Nc1cccnc1

InChI:

InChI=1/C16H16N2O3/c1-21-14-6-4-12(5-7-14)15(19)8-9-16(20)18-13-3-2-10-17-11-13/h2-7,10-11H,8-9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0887 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.2423	SlogP: 2.6918	Reactive groups: 0

Topological Properties
Globularity: 0.0122609	Sterimol/B1: 2.4475	Sterimol/B2: 2.5423	Sterimol/B3: 2.80703
Sterimol/B4: 6.46023	Sterimol/L: 18.4074

Surface and Volume Properties
Accessible surface: 548.047	Positive charged surface: 386.238	Negative charged surface: 161.809	Volume: 274.125
Hydrophobic surface: 445.998	Hydrophilic surface: 102.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.