MMsINC Database Search


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MMsINC code: MMs03285716

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

OC(=O)CC(Cc1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H16N2O2/c20-16(21)11-13(10-12-6-2-1-3-7-12)17-18-14-8-4-5-9-15(14)19-17/h1-9,13H,10-11H2,(H,18,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7534 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.25312	SlogP: 3.36387	Reactive groups: 0

Topological Properties
Globularity: 0.0889524	Sterimol/B1: 3.25889	Sterimol/B2: 3.31231	Sterimol/B3: 3.96129
Sterimol/B4: 6.0336	Sterimol/L: 15.842

Surface and Volume Properties
Accessible surface: 519.558	Positive charged surface: 290.155	Negative charged surface: 229.403	Volume: 274.375
Hydrophobic surface: 398.535	Hydrophilic surface: 121.023

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03285717
PUBCHEM-ZINC05491418