MMsINC Database Search


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MMsINC code: MMs00798253

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(=O)CC)c1ccc(cc1)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C16H16N2O3/c1-3-15(19)21-13-9-7-12(8-10-13)16(20)18-14-6-4-5-11(2)17-14/h4-10H,3H2,1-2H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0492 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.27667	SlogP: 2.95772	Reactive groups: 0

Topological Properties
Globularity: 0.0213567	Sterimol/B1: 2.31846	Sterimol/B2: 3.91242	Sterimol/B3: 4.08629
Sterimol/B4: 4.59623	Sterimol/L: 18.4523

Surface and Volume Properties
Accessible surface: 557.392	Positive charged surface: 336.659	Negative charged surface: 220.732	Volume: 270.875
Hydrophobic surface: 448.02	Hydrophilic surface: 109.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.