MMsINC Database Search


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

MMsINC code: MMs02610724

Type: Neutral
Formula: C₂₃H₂₀N₄

SMILES:

n1c(cc(nc1-c1ccccc1)NCCc1ccccc1)-c1ccncc1

InChI:

InChI=1/C23H20N4/c1-3-7-18(8-4-1)11-16-25-22-17-21(19-12-14-24-15-13-19)26-23(27-22)20-9-5-2-6-10-20/h1-10,12-15,17H,11,16H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8304 kcal/mol

Physical Properties
Molecular Weight: 352.441 g/mol	logS: -6.04753	SlogP: 4.86017	Reactive groups: 0

Topological Properties
Globularity: 0.0316202	Sterimol/B1: 3.61721	Sterimol/B2: 3.6178	Sterimol/B3: 5.81926
Sterimol/B4: 7.51638	Sterimol/L: 18.3625

Surface and Volume Properties
Accessible surface: 666.264	Positive charged surface: 402.734	Negative charged surface: 251.059	Volume: 359.875
Hydrophobic surface: 587.896	Hydrophilic surface: 78.368

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.