MMsINC Database Search


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MMsINC code: MMs00381939

Type: Neutral
Formula: C₂₀H₁₄N₂O₂

SMILES:

o1cccc1\C=C(/C(=O)c1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H14N2O2/c23-19(14-7-2-1-3-8-14)16(13-15-9-6-12-24-15)20-21-17-10-4-5-11-18(17)22-20/h1-13H,(H,21,22)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2801 kcal/mol

Physical Properties
Molecular Weight: 314.344 g/mol	logS: -5.74409	SlogP: 4.5794	Reactive groups: 1

Topological Properties
Globularity: 0.169197	Sterimol/B1: 2.86925	Sterimol/B2: 4.82578	Sterimol/B3: 5.23225
Sterimol/B4: 7.41844	Sterimol/L: 13.4405

Surface and Volume Properties
Accessible surface: 556.514	Positive charged surface: 290.771	Negative charged surface: 265.744	Volume: 303.875
Hydrophobic surface: 499.862	Hydrophilic surface: 56.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.