MMsINC Database Search


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

MMsINC code: MMs02614172

Type: Tautomer
Formula: C₂₂H₂₂N₆

SMILES:

n1c(cc(nc1C)NCCCn1ccnc1)-c1cc(cnc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8987 kcal/mol

Physical Properties
Molecular Weight: 370.46 g/mol	logS: -4.44551	SlogP: 4.47912	Reactive groups: 0

Topological Properties
Globularity: 0.014333	Sterimol/B1: 2.1466	Sterimol/B2: 3.51031	Sterimol/B3: 3.70822
Sterimol/B4: 9.29085	Sterimol/L: 22.1691

Surface and Volume Properties
Accessible surface: 690.303	Positive charged surface: 466.388	Negative charged surface: 207.702	Volume: 373.125
Hydrophobic surface: 569.145	Hydrophilic surface: 121.158

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

search links for this molecule:

Parent related molecule:

MMs02614171
PEAKDALE-ZINC01736611