MMsINC Database Search


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

MMsINC code: MMs01073382

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C18H19N3O/c1-3-21(4-2)14-11-9-13(10-12-14)19-17-15-7-5-6-8-16(15)20-18(17)22/h5-12H,3-4H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.817 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.54118	SlogP: 3.6057	Reactive groups: 0

Topological Properties
Globularity: 0.0744454	Sterimol/B1: 2.28916	Sterimol/B2: 3.13408	Sterimol/B3: 3.70965
Sterimol/B4: 7.43889	Sterimol/L: 14.5087

Surface and Volume Properties
Accessible surface: 531.338	Positive charged surface: 332.675	Negative charged surface: 198.663	Volume: 295.375
Hydrophobic surface: 368.211	Hydrophilic surface: 163.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.