MMsINC Database Search


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

MMsINC code: MMs00978239

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

o1nc(cc1C(=O)Nc1c(n(nc1C)Cc1ccc(cc1)C)C)C

InChI:

InChI=1/C18H20N4O2/c1-11-5-7-15(8-6-11)10-22-14(4)17(13(3)20-22)19-18(23)16-9-12(2)21-24-16/h5-9H,10H2,1-4H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.734 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -3.66618	SlogP: 3.67178	Reactive groups: 0

Topological Properties
Globularity: 0.0683652	Sterimol/B1: 2.26096	Sterimol/B2: 2.91423	Sterimol/B3: 5.70232
Sterimol/B4: 6.43419	Sterimol/L: 18.8644

Surface and Volume Properties
Accessible surface: 611.967	Positive charged surface: 365.229	Negative charged surface: 246.738	Volume: 319.625
Hydrophobic surface: 519.9	Hydrophilic surface: 92.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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.