MMsINC Database Search


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

MMsINC code: MMs01538822

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=C(/C#N)\c1ncccc1

InChI:

InChI=1/C21H16N2O/c22-15-19(21-11-4-5-12-23-21)13-18-9-6-10-20(14-18)24-16-17-7-2-1-3-8-17/h1-14H,16H2/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.314 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -4.73218	SlogP: 4.99118	Reactive groups: 0

Topological Properties
Globularity: 0.0435206	Sterimol/B1: 2.64219	Sterimol/B2: 3.58094	Sterimol/B3: 3.81905
Sterimol/B4: 8.23934	Sterimol/L: 17.8572

Surface and Volume Properties
Accessible surface: 600.761	Positive charged surface: 337.324	Negative charged surface: 263.436	Volume: 318.625
Hydrophobic surface: 528.459	Hydrophilic surface: 72.302

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.