MMsINC Database Search


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

MMsINC code: MMs01300261

Type: Neutral
Formula: C₂₆H₁₉N₃O₂

SMILES:

O1c2c(C=C(c3nn(cc3\C=N\Cc3ccccc3)-c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C26H19N3O2/c30-26-23(15-20-11-7-8-14-24(20)31-26)25-21(17-27-16-19-9-3-1-4-10-19)18-29(28-25)22-12-5-2-6-13-22/h1-15,17-18H,16H2/b27-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.326 kcal/mol

Physical Properties
Molecular Weight: 405.457 g/mol	logS: -6.7241	SlogP: 5.2174	Reactive groups: 0

Topological Properties
Globularity: 0.0894266	Sterimol/B1: 2.6436	Sterimol/B2: 3.18853	Sterimol/B3: 5.59853
Sterimol/B4: 9.63849	Sterimol/L: 17.1845

Surface and Volume Properties
Accessible surface: 676.299	Positive charged surface: 363.997	Negative charged surface: 312.302	Volume: 395.625
Hydrophobic surface: 573.479	Hydrophilic surface: 102.82

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.