MMsINC Database Search


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

MMsINC code: MMs01005836

Type: Neutral
Formula: C₁₆H₂₄N₄O

SMILES:

O=C(NCCCC)CCc1nc2cccnc2n1CCC

InChI:

InChI=1/C16H24N4O/c1-3-5-10-17-15(21)9-8-14-19-13-7-6-11-18-16(13)20(14)12-4-2/h6-7,11H,3-5,8-10,12H2,1-2H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2041 kcal/mol

Physical Properties
Molecular Weight: 288.395 g/mol	logS: -3.17203	SlogP: 2.95657	Reactive groups: 0

Topological Properties
Globularity: 0.0522868	Sterimol/B1: 2.13352	Sterimol/B2: 4.84543	Sterimol/B3: 4.90581
Sterimol/B4: 5.80924	Sterimol/L: 18.6333

Surface and Volume Properties
Accessible surface: 588.16	Positive charged surface: 440.665	Negative charged surface: 147.495	Volume: 300.5
Hydrophobic surface: 462.15	Hydrophilic surface: 126.01

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.