MMsINC Database Search


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

MMsINC code: MMs00776117

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O(CCC)c1ccc2c(cccc2)c1\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H19N3O/c1-2-13-27-22-12-11-16-7-3-4-8-18(16)19(22)14-17(15-24)23-25-20-9-5-6-10-21(20)26-23/h3-12,14H,2,13H2,1H3,(H,25,26)/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.132 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.72788	SlogP: 5.56908	Reactive groups: 0

Topological Properties
Globularity: 0.372499	Sterimol/B1: 2.42513	Sterimol/B2: 4.38748	Sterimol/B3: 7.37071
Sterimol/B4: 8.89017	Sterimol/L: 13.9624

Surface and Volume Properties
Accessible surface: 610.63	Positive charged surface: 358.025	Negative charged surface: 244.321	Volume: 353.125
Hydrophobic surface: 495.955	Hydrophilic surface: 114.675

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.