MMsINC Database Search


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

MMsINC code: MMs02794770

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

n1cnc(Nc2ccc(N3CCCC3)cc2)cc1-c1ccccc1

InChI:

InChI=1/C20H20N4/c1-2-6-16(7-3-1)19-14-20(22-15-21-19)23-17-8-10-18(11-9-17)24-12-4-5-13-24/h1-3,6-11,14-15H,4-5,12-13H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.773 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -5.09429	SlogP: 4.4874	Reactive groups: 0

Topological Properties
Globularity: 0.0173475	Sterimol/B1: 2.96985	Sterimol/B2: 3.33921	Sterimol/B3: 4.22833
Sterimol/B4: 4.54849	Sterimol/L: 19.583

Surface and Volume Properties
Accessible surface: 587.566	Positive charged surface: 390.442	Negative charged surface: 192.125	Volume: 320.5
Hydrophobic surface: 496.373	Hydrophilic surface: 91.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.