MMsINC Database Search


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

MMsINC code: MMs02710010

Type: Neutral
Formula: C₂₃H₁₆N₂O

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=C(/C#N)\c1ccc(cc1)C#N

InChI:

InChI=1/C23H16N2O/c24-15-18-9-11-21(12-10-18)22(16-25)13-20-7-4-8-23(14-20)26-17-19-5-2-1-3-6-19/h1-14H,17H2/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.366 kcal/mol

Physical Properties
Molecular Weight: 336.394 g/mol	logS: -6.18833	SlogP: 5.46787	Reactive groups: 0

Topological Properties
Globularity: 0.0410163	Sterimol/B1: 2.30406	Sterimol/B2: 3.61045	Sterimol/B3: 3.71643
Sterimol/B4: 8.42692	Sterimol/L: 19.6873

Surface and Volume Properties
Accessible surface: 645.372	Positive charged surface: 331.034	Negative charged surface: 314.338	Volume: 340.25
Hydrophobic surface: 503.809	Hydrophilic surface: 141.563

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.