MMsINC Database Search


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

MMsINC code: MMs01798187

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc(NCCCC)c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O/c1-2-3-12-19-17-13-8-4-6-10-15(13)20-18(21-17)14-9-5-7-11-16(14)22/h4-11,22H,2-3,12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.663 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.61005	SlogP: 4.2144	Reactive groups: 0

Topological Properties
Globularity: 0.0140483	Sterimol/B1: 2.3779	Sterimol/B2: 2.40971	Sterimol/B3: 4.95099
Sterimol/B4: 8.29217	Sterimol/L: 15.2478

Surface and Volume Properties
Accessible surface: 561.799	Positive charged surface: 358.096	Negative charged surface: 192.599	Volume: 297.5
Hydrophobic surface: 460.792	Hydrophilic surface: 101.007

Pharmacophoric Properties
Hydrogen bond donors: 2	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.