MMsINC Database Search


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MMsINC code: MMs01332610

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)N

InChI:

InChI=1/C14H16N2O3/c15-13(17)9-19-14(18)7-3-4-10-8-16-12-6-2-1-5-11(10)12/h1-2,5-6,8,16H,3-4,7,9H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7687 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.48023	SlogP: 1.51907	Reactive groups: 1

Topological Properties
Globularity: 0.049252	Sterimol/B1: 2.49937	Sterimol/B2: 3.01421	Sterimol/B3: 3.33422
Sterimol/B4: 6.82459	Sterimol/L: 17.1097

Surface and Volume Properties
Accessible surface: 520.434	Positive charged surface: 330.455	Negative charged surface: 185.26	Volume: 249.625
Hydrophobic surface: 319.384	Hydrophilic surface: 201.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.