MMsINC Database Search


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

MMsINC code: MMs00864954

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

o1cccc1CNc1nc(nc2c1cccc2)Nc1ccc(OCC)cc1

InChI:

InChI=1/C21H20N4O2/c1-2-26-16-11-9-15(10-12-16)23-21-24-19-8-4-3-7-18(19)20(25-21)22-14-17-6-5-13-27-17/h3-13H,2,14H2,1H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5837 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -6.36126	SlogP: 5.2436	Reactive groups: 0

Topological Properties
Globularity: 0.0256104	Sterimol/B1: 3.27901	Sterimol/B2: 3.48272	Sterimol/B3: 4.82472
Sterimol/B4: 6.4774	Sterimol/L: 20.3645

Surface and Volume Properties
Accessible surface: 657.952	Positive charged surface: 400.623	Negative charged surface: 252.462	Volume: 349.25
Hydrophobic surface: 545.833	Hydrophilic surface: 112.119

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.