MMsINC Database Search


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

MMsINC code: MMs00448598

Type: Neutral
Formula: C₂₂H₁₄N₂O

SMILES:

O=C1Nc2c(-c3nc(c4c(c13)cccc4)-c1ccccc1)cccc2

InChI:

InChI=1/C22H14N2O/c25-22-19-15-10-4-5-11-16(15)20(14-8-2-1-3-9-14)24-21(19)17-12-6-7-13-18(17)23-22/h1-13H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.088 kcal/mol

Physical Properties
Molecular Weight: 322.367 g/mol	logS: -7.11947	SlogP: 5.1345	Reactive groups: 0

Topological Properties
Globularity: 0.025906	Sterimol/B1: 2.71983	Sterimol/B2: 2.90165	Sterimol/B3: 2.94357
Sterimol/B4: 9.20662	Sterimol/L: 14.3868

Surface and Volume Properties
Accessible surface: 545.207	Positive charged surface: 284.621	Negative charged surface: 241.354	Volume: 309.75
Hydrophobic surface: 469.534	Hydrophilic surface: 75.673

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.