MMsINC Database Search


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

MMsINC code: MMs02613428

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1c(cc(nc1-c1ncccc1)NCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H18N4/c1-3-9-17(10-4-1)16-24-21-15-20(18-11-5-2-6-12-18)25-22(26-21)19-13-7-8-14-23-19/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)=78.8465 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -5.95486	SlogP: 5.0841	Reactive groups: 0

Topological Properties
Globularity: 0.0390118	Sterimol/B1: 3.6172	Sterimol/B2: 3.61792	Sterimol/B3: 6.7165
Sterimol/B4: 7.94452	Sterimol/L: 16.5052

Surface and Volume Properties
Accessible surface: 634.321	Positive charged surface: 374.411	Negative charged surface: 254.503	Volume: 341.125
Hydrophobic surface: 559.879	Hydrophilic surface: 74.442

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.