MMsINC Database Search


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

MMsINC code: MMs03488303

Type: Neutral
Formula: C₁₆H₂₂N₄O₂

SMILES:

O=C(NN\C(=C/C(=O)Nc1ncccc1)\C)C1CCCCC1

InChI:

InChI=1/C16H22N4O2/c1-12(11-15(21)18-14-9-5-6-10-17-14)19-20-16(22)13-7-3-2-4-8-13/h5-6,9-11,13,19H,2-4,7-8H2,1H3,(H,20,22)(H,17,18,21)/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1351 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -2.9432	SlogP: 2.125	Reactive groups: 0

Topological Properties
Globularity: 0.0295565	Sterimol/B1: 2.25857	Sterimol/B2: 3.00182	Sterimol/B3: 3.38769
Sterimol/B4: 8.31787	Sterimol/L: 18.0704

Surface and Volume Properties
Accessible surface: 577.128	Positive charged surface: 396.913	Negative charged surface: 180.216	Volume: 295.625
Hydrophobic surface: 471.845	Hydrophilic surface: 105.283

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03488304
PUBCHEM-ZINC06013841