MMsINC Database Search


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

MMsINC code: MMs01863141

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

n1n(c2nc3c(nc2c1-c1ccccc1)cccc3)CCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9659 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -6.02127	SlogP: 5.1031	Reactive groups: 0

Topological Properties
Globularity: 0.0574619	Sterimol/B1: 2.74509	Sterimol/B2: 3.89093	Sterimol/B3: 5.45727
Sterimol/B4: 8.65758	Sterimol/L: 15.9414

Surface and Volume Properties
Accessible surface: 613.389	Positive charged surface: 400.237	Negative charged surface: 213.152	Volume: 324.25
Hydrophobic surface: 540.892	Hydrophilic surface: 72.497

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.