MMsINC Database Search


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

MMsINC code: MMs01634735

Type: Neutral
Formula: C₂₂H₁₅N₃O

SMILES:

O(c1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C22H15N3O/c23-15-17(22-24-20-8-4-5-9-21(20)25-22)14-16-10-12-19(13-11-16)26-18-6-2-1-3-7-18/h1-14H,(H,24,25)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.971 kcal/mol

Physical Properties
Molecular Weight: 337.382 g/mol	logS: -6.05335	SlogP: 5.41938	Reactive groups: 0

Topological Properties
Globularity: 0.0365755	Sterimol/B1: 2.60409	Sterimol/B2: 3.07968	Sterimol/B3: 5.12453
Sterimol/B4: 5.16971	Sterimol/L: 20.1526

Surface and Volume Properties
Accessible surface: 612.56	Positive charged surface: 326.486	Negative charged surface: 286.074	Volume: 330.375
Hydrophobic surface: 524.212	Hydrophilic surface: 88.348

Pharmacophoric Properties
Hydrogen bond donors: 2	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.