MMsINC Database Search


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

MMsINC code: MMs01123082

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C)CC(=O)N1CCCCC1

InChI:

InChI=1/C16H19N3O2/c1-12-7-3-4-8-13(12)16-17-14(18-21-16)11-15(20)19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3446 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.51341	SlogP: 2.59999	Reactive groups: 0

Topological Properties
Globularity: 0.0558473	Sterimol/B1: 1.969	Sterimol/B2: 3.57411	Sterimol/B3: 3.67122
Sterimol/B4: 6.75256	Sterimol/L: 17.1622

Surface and Volume Properties
Accessible surface: 534.53	Positive charged surface: 355.194	Negative charged surface: 179.336	Volume: 279.875
Hydrophobic surface: 455.825	Hydrophilic surface: 78.705

Pharmacophoric Properties
Hydrogen bond donors: 0	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.