MMsINC Database Search


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MMsINC code: MMs03588691

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14N2O2/c1-20-12-8-6-11(7-9-12)10-15(19)16-17-13-4-2-3-5-14(13)18-16/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5716 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.82106	SlogP: 2.99687	Reactive groups: 0

Topological Properties
Globularity: 0.0453562	Sterimol/B1: 2.87773	Sterimol/B2: 3.26159	Sterimol/B3: 4.43835
Sterimol/B4: 4.47629	Sterimol/L: 17.9519

Surface and Volume Properties
Accessible surface: 520.65	Positive charged surface: 330.195	Negative charged surface: 190.455	Volume: 257.75
Hydrophobic surface: 438.231	Hydrophilic surface: 82.419

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.