MMsINC Database Search


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

MMsINC code: MMs00186383

Type: Neutral
Formula: C₂₂H₂₂N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C22H22N6/c1-17-7-9-18(10-8-17)26-11-13-27(14-12-26)21-20-15-25-28(22(20)24-16-23-21)19-5-3-2-4-6-19/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.352 kcal/mol

Physical Properties
Molecular Weight: 370.46 g/mol	logS: -5.63601	SlogP: 3.45052	Reactive groups: 0

Topological Properties
Globularity: 0.0187837	Sterimol/B1: 2.47872	Sterimol/B2: 3.39019	Sterimol/B3: 3.4866
Sterimol/B4: 5.91379	Sterimol/L: 21.4319

Surface and Volume Properties
Accessible surface: 645.41	Positive charged surface: 431.935	Negative charged surface: 208.953	Volume: 364.25
Hydrophobic surface: 559.159	Hydrophilic surface: 86.251

Pharmacophoric Properties
Hydrogen bond donors: 0	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.