MMsINC Database Search


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

MMsINC code: MMs01749453

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

n1cnc2n(ncc2c1NCC(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C16H19N5/c1-11(2)8-17-15-14-9-20-21(16(14)19-10-18-15)13-6-4-5-12(3)7-13/h4-7,9-11H,8H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4848 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.36522	SlogP: 3.19182	Reactive groups: 0

Topological Properties
Globularity: 0.029394	Sterimol/B1: 2.50187	Sterimol/B2: 2.54837	Sterimol/B3: 3.98221
Sterimol/B4: 6.48033	Sterimol/L: 17.7766

Surface and Volume Properties
Accessible surface: 550.952	Positive charged surface: 380.039	Negative charged surface: 165.377	Volume: 286.75
Hydrophobic surface: 433.302	Hydrophilic surface: 117.65

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:

Ions/Tautomers related molecules: no related molecules available.