MMsINC Database Search


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

MMsINC code: MMs00368313

Type: Neutral
Formula: C₂₁H₂₀N₆O₂

SMILES:

O(C)c1ccc(cc1Nc1nc(nc(n1)N)COc1c2ncccc2ccc1)C

InChI:

InChI=1/C21H20N6O2/c1-13-8-9-16(28-2)15(11-13)24-21-26-18(25-20(22)27-21)12-29-17-7-3-5-14-6-4-10-23-19(14)17/h3-11H,12H2,1-2H3,(H3,22,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.911 kcal/mol

Physical Properties
Molecular Weight: 388.431 g/mol	logS: -5.75782	SlogP: 3.90802	Reactive groups: 0

Topological Properties
Globularity: 0.0649103	Sterimol/B1: 3.00497	Sterimol/B2: 4.1013	Sterimol/B3: 4.65156
Sterimol/B4: 8.54419	Sterimol/L: 18.7071

Surface and Volume Properties
Accessible surface: 674.669	Positive charged surface: 467.888	Negative charged surface: 201.881	Volume: 364.875
Hydrophobic surface: 504.407	Hydrophilic surface: 170.262

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.