MMsINC Database Search


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

MMsINC code: MMs01878914

Type: Neutral
Formula: C₁₉H₂₂N₆

SMILES:

n1c2n(c3c(c2nnc1-n1nc(C)c(CCCC)c1C)cccc3)C

InChI:

InChI=1/C19H22N6/c1-5-6-9-14-12(2)23-25(13(14)3)19-20-18-17(21-22-19)15-10-7-8-11-16(15)24(18)4/h7-8,10-11H,5-6,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4639 kcal/mol

Physical Properties
Molecular Weight: 334.427 g/mol	logS: -6.13301	SlogP: 4.02081	Reactive groups: 0

Topological Properties
Globularity: 0.0309994	Sterimol/B1: 2.12252	Sterimol/B2: 3.51212	Sterimol/B3: 4.5737
Sterimol/B4: 6.32457	Sterimol/L: 19.3856

Surface and Volume Properties
Accessible surface: 617.435	Positive charged surface: 409.929	Negative charged surface: 201.76	Volume: 334.375
Hydrophobic surface: 519.167	Hydrophilic surface: 98.268

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.