MMsINC Database Search


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

MMsINC code: MMs02696912

Type: Neutral
Formula: C₂₄H₁₉N₃

SMILES:

n1c2c(n(Cc3ccccc3)c1Nc1cc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C24H19N3/c1-2-8-18(9-3-1)17-27-23-13-7-6-12-22(23)26-24(27)25-21-15-14-19-10-4-5-11-20(19)16-21/h1-16H,17H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4969 kcal/mol

Physical Properties
Molecular Weight: 349.437 g/mol	logS: -7.56643	SlogP: 6.2478	Reactive groups: 0

Topological Properties
Globularity: 0.0512478	Sterimol/B1: 2.17877	Sterimol/B2: 2.27934	Sterimol/B3: 4.91968
Sterimol/B4: 10.0574	Sterimol/L: 16.1856

Surface and Volume Properties
Accessible surface: 616.807	Positive charged surface: 333.964	Negative charged surface: 271.821	Volume: 352.875
Hydrophobic surface: 580.859	Hydrophilic surface: 35.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.