MMsINC Database Search


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

MMsINC code: MMs00975471

Type: Neutral
Formula: C₂₄H₁₉N₃

SMILES:

n1n(c2c(cnc3c2cccc3)c1-c1ccccc1)Cc1ccc(cc1)C

InChI:

InChI=1/C24H19N3/c1-17-11-13-18(14-12-17)16-27-24-20-9-5-6-10-22(20)25-15-21(24)23(26-27)19-7-3-2-4-8-19/h2-15H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.119 kcal/mol

Physical Properties
Molecular Weight: 349.437 g/mol	logS: -6.78715	SlogP: 5.87462	Reactive groups: 0

Topological Properties
Globularity: 0.129094	Sterimol/B1: 2.3175	Sterimol/B2: 2.35509	Sterimol/B3: 5.87013
Sterimol/B4: 10.5298	Sterimol/L: 15.3831

Surface and Volume Properties
Accessible surface: 615.558	Positive charged surface: 348.076	Negative charged surface: 256.406	Volume: 353
Hydrophobic surface: 571.051	Hydrophilic surface: 44.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.