MMsINC Database Search


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

MMsINC code: MMs01943955

Type: Tautomer
Formula: C₁₉H₂₅N₅

SMILES:

n1cnc2n(c(C)c(c2c1NCCCN(C)C)C)-c1ccccc1

InChI:

InChI=1/C19H25N5/c1-14-15(2)24(16-9-6-5-7-10-16)19-17(14)18(21-13-22-19)20-11-8-12-23(3)4/h5-7,9-10,13H,8,11-12H2,1-4H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9705 kcal/mol

Physical Properties
Molecular Weight: 323.444 g/mol	logS: -4.21381	SlogP: 3.40094	Reactive groups: 0

Topological Properties
Globularity: 0.0333246	Sterimol/B1: 2.40679	Sterimol/B2: 3.33968	Sterimol/B3: 3.49609
Sterimol/B4: 7.83552	Sterimol/L: 19.6779

Surface and Volume Properties
Accessible surface: 626.871	Positive charged surface: 477.813	Negative charged surface: 143.252	Volume: 338.75
Hydrophobic surface: 555.757	Hydrophilic surface: 71.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs01943954
IBS-ZINC05352176