MMsINC Database Search


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

MMsINC code: MMs01750343

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

n1c2nc3c(nc2n(CC(C)C)c1-c1ccccc1C)cccc3

InChI:

InChI=1/C20H20N4/c1-13(2)12-24-19(15-9-5-4-8-14(15)3)23-18-20(24)22-17-11-7-6-10-16(17)21-18/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4247 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -7.36224	SlogP: 4.87732	Reactive groups: 0

Topological Properties
Globularity: 0.101456	Sterimol/B1: 2.49284	Sterimol/B2: 2.50968	Sterimol/B3: 5.42631
Sterimol/B4: 8.26399	Sterimol/L: 16.0018

Surface and Volume Properties
Accessible surface: 554.098	Positive charged surface: 345.547	Negative charged surface: 208.551	Volume: 319.5
Hydrophobic surface: 468.064	Hydrophilic surface: 86.034

Pharmacophoric Properties
Hydrogen bond donors: 0	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.