MMsINC Database Search


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MMsINC code: MMs00138810

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

OC(=O)CC(CC(=O)Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C16H16N2O3/c19-15(18-14-8-4-5-9-17-14)10-13(11-16(20)21)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,20,21)(H,17,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4608 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.1037	SlogP: 2.6687	Reactive groups: 0

Topological Properties
Globularity: 0.0650179	Sterimol/B1: 2.60061	Sterimol/B2: 3.50819	Sterimol/B3: 3.62638
Sterimol/B4: 6.95959	Sterimol/L: 16.1855

Surface and Volume Properties
Accessible surface: 523.469	Positive charged surface: 329.305	Negative charged surface: 194.163	Volume: 271.5
Hydrophobic surface: 389	Hydrophilic surface: 134.469

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

MMs00138811
ASINEX-ZINC00543666