MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02222529

Type: Neutral
Formula: C₂₀H₁₄N₂O₂

SMILES:

O=C1Nc2c(-c3c(NC(=O)c4c1cccc4)cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.035 kcal/mol

Physical Properties
Molecular Weight: 314.344 g/mol	logS: -6.10574	SlogP: 4.1716	Reactive groups: 0

Topological Properties
Globularity: 0.0140675	Sterimol/B1: 2.53589	Sterimol/B2: 2.54146	Sterimol/B3: 5.45847
Sterimol/B4: 6.69536	Sterimol/L: 13.3074

Surface and Volume Properties
Accessible surface: 492.953	Positive charged surface: 250.793	Negative charged surface: 233.931	Volume: 290.75
Hydrophobic surface: 429.921	Hydrophilic surface: 63.032

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.