MMsINC Database Search


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MMsINC code: MMs01045214

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

o1nc(c2c1cccc2)CC(=O)Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4823 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.22276	SlogP: 3.31739	Reactive groups: 0

Topological Properties
Globularity: 0.102275	Sterimol/B1: 1.969	Sterimol/B2: 3.87155	Sterimol/B3: 4.19975
Sterimol/B4: 6.81225	Sterimol/L: 14.7102

Surface and Volume Properties
Accessible surface: 500.992	Positive charged surface: 277.614	Negative charged surface: 219.658	Volume: 258.25
Hydrophobic surface: 447.934	Hydrophilic surface: 53.058

Pharmacophoric Properties
Hydrogen bond donors: 1	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.