MMsINC Database Search


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

MMsINC code: MMs03290612

Type: Neutral
Formula: C₂₀H₂₀N₆

SMILES:

n1c(N)c2N=C(CC(Nc2nc1N)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H20N6/c1-12-7-9-14(10-8-12)15-11-16(13-5-3-2-4-6-13)24-19-17(23-15)18(21)25-20(22)26-19/h2-10,16H,11H2,1H3,(H5,21,22,24,25,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9711 kcal/mol

Physical Properties
Molecular Weight: 344.422 g/mol	logS: -5.24634	SlogP: 3.72262	Reactive groups: 0

Topological Properties
Globularity: 0.189602	Sterimol/B1: 4.26618	Sterimol/B2: 4.56555	Sterimol/B3: 4.85862
Sterimol/B4: 5.7615	Sterimol/L: 15.647

Surface and Volume Properties
Accessible surface: 576.489	Positive charged surface: 385.362	Negative charged surface: 191.126	Volume: 331.375
Hydrophobic surface: 382.569	Hydrophilic surface: 193.92

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.