MMsINC Database Search


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

MMsINC code: MMs02610719

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1c(cc(nc1-c1ccccc1)NCc1ccccc1)-c1ccncc1

InChI:

InChI=1/C22H18N4/c1-3-7-17(8-4-1)16-24-21-15-20(18-11-13-23-14-12-18)25-22(26-21)19-9-5-2-6-10-19/h1-15H,16H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2975 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -5.98606	SlogP: 5.0841	Reactive groups: 0

Topological Properties
Globularity: 0.0384908	Sterimol/B1: 3.61719	Sterimol/B2: 3.6181	Sterimol/B3: 5.85013
Sterimol/B4: 8.50648	Sterimol/L: 16.741

Surface and Volume Properties
Accessible surface: 629.183	Positive charged surface: 376.152	Negative charged surface: 242.499	Volume: 343.375
Hydrophobic surface: 554.075	Hydrophilic surface: 75.108

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.