MMsINC Database Search


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

MMsINC code: MMs02098278

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O(Cc1nc(nc(N2CCCC2)c1)-c1ccccc1)C

InChI:

InChI=1/C16H19N3O/c1-20-12-14-11-15(19-9-5-6-10-19)18-16(17-14)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6812 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -4.03357	SlogP: 3.1566	Reactive groups: 0

Topological Properties
Globularity: 0.04316	Sterimol/B1: 2.21187	Sterimol/B2: 3.02075	Sterimol/B3: 3.25624
Sterimol/B4: 10.264	Sterimol/L: 14.4382

Surface and Volume Properties
Accessible surface: 537.945	Positive charged surface: 398.906	Negative charged surface: 132.5	Volume: 275.625
Hydrophobic surface: 487.678	Hydrophilic surface: 50.267

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.