MMsINC Database Search


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

MMsINC code: MMs01860687

Type: Neutral
Formula: C₁₆H₂₀N₄

SMILES:

[nH]1c2c(ncnc2NCCCCCC)c2c1cccc2

InChI:

InChI=1/C16H20N4/c1-2-3-4-7-10-17-16-15-14(18-11-19-16)12-8-5-6-9-13(12)20-15/h5-6,8-9,11,20H,2-4,7,10H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3848 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -4.57548	SlogP: 4.1033	Reactive groups: 0

Topological Properties
Globularity: 0.0104291	Sterimol/B1: 2.37566	Sterimol/B2: 2.3759	Sterimol/B3: 3.61789
Sterimol/B4: 6.5675	Sterimol/L: 19.3192

Surface and Volume Properties
Accessible surface: 555.4	Positive charged surface: 395.683	Negative charged surface: 154.045	Volume: 282.75
Hydrophobic surface: 428.529	Hydrophilic surface: 126.871

Pharmacophoric Properties
Hydrogen bond donors: 2	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.