MMsINC Database Search


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

MMsINC code: MMs01883385

Type: Neutral
Formula: C₂₀H₂₀N₆O

SMILES:

o1c2c(ncnc2N2CCN(CC2)c2nc(cc(n2)C)C)c2c1cccc2

InChI:

InChI=1/C20H20N6O/c1-13-11-14(2)24-20(23-13)26-9-7-25(8-10-26)19-18-17(21-12-22-19)15-5-3-4-6-16(15)27-18/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.572 kcal/mol

Physical Properties
Molecular Weight: 360.421 g/mol	logS: -5.78919	SlogP: 3.10944	Reactive groups: 0

Topological Properties
Globularity: 0.0466861	Sterimol/B1: 2.50914	Sterimol/B2: 4.28942	Sterimol/B3: 5.42673
Sterimol/B4: 6.17246	Sterimol/L: 18.4277

Surface and Volume Properties
Accessible surface: 629.806	Positive charged surface: 458.062	Negative charged surface: 166.615	Volume: 342.625
Hydrophobic surface: 521.63	Hydrophilic surface: 108.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.