MMsINC Database Search


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

MMsINC code: MMs03959282

Type: Neutral
Formula: C₂₃H₁₇NO

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1ccccc1-c1ccccc1

InChI:

InChI=1/C23H17NO/c25-23-15-14-18-10-4-5-11-19(18)21(23)16-24-22-13-7-6-12-20(22)17-8-2-1-3-9-17/h1-16,25H/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.581 kcal/mol

Physical Properties
Molecular Weight: 323.395 g/mol	logS: -7.25193	SlogP: 5.963	Reactive groups: 0

Topological Properties
Globularity: 0.0792965	Sterimol/B1: 2.52577	Sterimol/B2: 2.62758	Sterimol/B3: 4.54751
Sterimol/B4: 9.2983	Sterimol/L: 14.795

Surface and Volume Properties
Accessible surface: 575.185	Positive charged surface: 307.771	Negative charged surface: 253.895	Volume: 329.625
Hydrophobic surface: 545.87	Hydrophilic surface: 29.315

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.