MMsINC Database Search


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MMsINC code: MMs01247502

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1ccccc1NC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H16N2O2/c1-21-16-9-5-4-8-15(16)19-17(20)10-12-11-18-14-7-3-2-6-13(12)14/h2-9,11,18H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.299 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.75662	SlogP: 3.35767	Reactive groups: 0

Topological Properties
Globularity: 0.111639	Sterimol/B1: 2.39933	Sterimol/B2: 3.62378	Sterimol/B3: 4.25067
Sterimol/B4: 6.56651	Sterimol/L: 15.0564

Surface and Volume Properties
Accessible surface: 528.171	Positive charged surface: 343.891	Negative charged surface: 180.854	Volume: 274.75
Hydrophobic surface: 444.268	Hydrophilic surface: 83.903

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.