MMsINC Database Search


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

MMsINC code: MMs02693621

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

o1nc(nc1CCC)-c1ccc(nc1OCC)-c1ccccc1

InChI:

InChI=1/C18H19N3O2/c1-3-8-16-20-17(21-23-16)14-11-12-15(19-18(14)22-4-2)13-9-6-5-7-10-13/h5-7,9-12H,3-4,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2741 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -5.88708	SlogP: 4.14977	Reactive groups: 0

Topological Properties
Globularity: 0.0180347	Sterimol/B1: 2.47188	Sterimol/B2: 3.2923	Sterimol/B3: 3.77163
Sterimol/B4: 8.03174	Sterimol/L: 18.4566

Surface and Volume Properties
Accessible surface: 593.13	Positive charged surface: 377.04	Negative charged surface: 210.838	Volume: 305.625
Hydrophobic surface: 487.907	Hydrophilic surface: 105.223

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.