MMsINC Database Search


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MMsINC code: MMs00505497

Type: Neutral
Formula: C₂₀H₁₄N₂O₂

SMILES:

O(c1ccc(\N=C/2\c3c(NC\2=O)cccc3)cc1)c1ccccc1

InChI:

InChI=1/C20H14N2O2/c23-20-19(17-8-4-5-9-18(17)22-20)21-14-10-12-16(13-11-14)24-15-6-2-1-3-7-15/h1-13H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.907 kcal/mol

Physical Properties
Molecular Weight: 314.344 g/mol	logS: -5.74206	SlogP: 4.5518	Reactive groups: 0

Topological Properties
Globularity: 0.0401844	Sterimol/B1: 2.21435	Sterimol/B2: 3.15381	Sterimol/B3: 4.96716
Sterimol/B4: 5.01618	Sterimol/L: 18.633

Surface and Volume Properties
Accessible surface: 557.645	Positive charged surface: 317.701	Negative charged surface: 239.944	Volume: 299.75
Hydrophobic surface: 482.686	Hydrophilic surface: 74.959

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.