MMsINC Database Search


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MMsINC code: MMs00093622

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(C(=O)Nc1nc(ccc1)C)c1ccccc1)C(=O)C

InChI:

InChI=1/C16H16N2O3/c1-11-7-6-10-14(17-11)18-16(20)15(21-12(2)19)13-8-4-3-5-9-13/h3-10,15H,1-2H3,(H,17,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9118 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.13691	SlogP: 2.72842	Reactive groups: 0

Topological Properties
Globularity: 0.149326	Sterimol/B1: 2.99238	Sterimol/B2: 5.10016	Sterimol/B3: 5.16368
Sterimol/B4: 6.42891	Sterimol/L: 13.0016

Surface and Volume Properties
Accessible surface: 550.085	Positive charged surface: 319.701	Negative charged surface: 230.385	Volume: 276
Hydrophobic surface: 475.483	Hydrophilic surface: 74.602

Pharmacophoric Properties
Hydrogen bond donors: 1	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.