MMsINC Database Search


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

MMsINC code: MMs02697106

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(C)c1ccc(Nc2nc3c(n2CCC)cccc3)cc1

InChI:

InChI=1/C17H19N3O/c1-3-12-20-16-7-5-4-6-15(16)19-17(20)18-13-8-10-14(21-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5043 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.50001	SlogP: 4.4649	Reactive groups: 0

Topological Properties
Globularity: 0.0531225	Sterimol/B1: 2.23322	Sterimol/B2: 2.49086	Sterimol/B3: 4.02777
Sterimol/B4: 9.63142	Sterimol/L: 15.1008

Surface and Volume Properties
Accessible surface: 545.944	Positive charged surface: 369.385	Negative charged surface: 176.559	Volume: 288.25
Hydrophobic surface: 485.434	Hydrophilic surface: 60.51

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.