MMsINC Database Search


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

MMsINC code: MMs01112913

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

Oc1c2c(cccc2)c(N=Nc2ccccc2)cc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C24H19N3O2/c1-16-9-5-8-14-21(16)25-24(29)20-15-22(27-26-17-10-3-2-4-11-17)18-12-6-7-13-19(18)23(20)28/h2-15,28H,1H3,(H,25,29)/b27-26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.274 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -6.92407	SlogP: 6.52152	Reactive groups: 0

Topological Properties
Globularity: 0.0167623	Sterimol/B1: 2.22526	Sterimol/B2: 3.8639	Sterimol/B3: 4.4472
Sterimol/B4: 10.2203	Sterimol/L: 17.0389

Surface and Volume Properties
Accessible surface: 655.96	Positive charged surface: 350.32	Negative charged surface: 294.53	Volume: 368.875
Hydrophobic surface: 597.801	Hydrophilic surface: 58.159

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.