MMsINC Database Search


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

MMsINC code: MMs01361020

Type: Neutral
Formula: C₂₃H₁₉N₅O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=C(\C(=O)Nc1n(nc(c1)C)-c1ccccc1)/C#N)CC

InChI:

InChI=1/C23H19N5O2/c1-3-27-19-12-8-7-11-17(19)21(23(27)30)18(14-24)22(29)25-20-13-15(2)26-28(20)16-9-5-4-6-10-16/h4-13H,3H2,1-2H3,(H,25,29)/b21-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.791 kcal/mol

Physical Properties
Molecular Weight: 397.438 g/mol	logS: -5.60795	SlogP: 3.4631	Reactive groups: 0

Topological Properties
Globularity: 0.167187	Sterimol/B1: 5.3842	Sterimol/B2: 5.71439	Sterimol/B3: 6.25132
Sterimol/B4: 6.9695	Sterimol/L: 16.2661

Surface and Volume Properties
Accessible surface: 660.883	Positive charged surface: 355.403	Negative charged surface: 305.48	Volume: 380
Hydrophobic surface: 501.103	Hydrophilic surface: 159.78

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.