MMsINC Database Search


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

MMsINC code: MMs01750475

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

[nH]1c2c(ncnc2N2CCCCC2)c2c1cccc2C

InChI:

InChI=1/C16H18N4/c1-11-6-5-7-12-13(11)14-15(19-12)16(18-10-17-14)20-8-3-2-4-9-20/h5-7,10,19H,2-4,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0173 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.85986	SlogP: 3.40982	Reactive groups: 0

Topological Properties
Globularity: 0.0331969	Sterimol/B1: 2.88301	Sterimol/B2: 3.38517	Sterimol/B3: 3.9489
Sterimol/B4: 6.34855	Sterimol/L: 14.4399

Surface and Volume Properties
Accessible surface: 492.744	Positive charged surface: 355.057	Negative charged surface: 132.4	Volume: 265.75
Hydrophobic surface: 415.279	Hydrophilic surface: 77.465

Pharmacophoric Properties
Hydrogen bond donors: 1	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.