MMsINC Database Search


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

MMsINC code: MMs01748195

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1c2c(nc3n(c4c(c13)cccc4C)CCC)cccc2

InChI:

InChI=1/C18H17N3/c1-3-11-21-17-12(2)7-6-8-13(17)16-18(21)20-15-10-5-4-9-14(15)19-16/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4601 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -5.08254	SlogP: 4.72252	Reactive groups: 0

Topological Properties
Globularity: 0.0336556	Sterimol/B1: 2.13912	Sterimol/B2: 2.43537	Sterimol/B3: 3.46697
Sterimol/B4: 9.65904	Sterimol/L: 14.2145

Surface and Volume Properties
Accessible surface: 510.492	Positive charged surface: 312.087	Negative charged surface: 192.948	Volume: 280.375
Hydrophobic surface: 449.359	Hydrophilic surface: 61.133

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.