MMsINC Database Search


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

MMsINC code: MMs03054247

Type: Neutral
Formula: C₂₀H₂₇N₅

SMILES:

n1c(c2CCCCNc2nc1N)C1CCCN(C1)Cc1ccccc1

InChI:

InChI=1/C20H27N5/c21-20-23-18(17-10-4-5-11-22-19(17)24-20)16-9-6-12-25(14-16)13-15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14H2,(H3,21,22,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9981 kcal/mol

Physical Properties
Molecular Weight: 337.471 g/mol	logS: -3.58617	SlogP: 3.45297	Reactive groups: 0

Topological Properties
Globularity: 0.0858346	Sterimol/B1: 3.358	Sterimol/B2: 3.61576	Sterimol/B3: 4.32434
Sterimol/B4: 7.30149	Sterimol/L: 16.8952

Surface and Volume Properties
Accessible surface: 616.85	Positive charged surface: 467.205	Negative charged surface: 149.645	Volume: 345.25
Hydrophobic surface: 471.909	Hydrophilic surface: 144.941

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03054248
PUBCHEM-ZINC03711383