MMsINC Database Search


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

MMsINC code: MMs01751438

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

[nH]1c2c(ncnc2N2CC(CC(C2)C)C)c2c1cccc2C

InChI:

InChI=1/C18H22N4/c1-11-7-12(2)9-22(8-11)18-17-16(19-10-20-18)15-13(3)5-4-6-14(15)21-17/h4-6,10-12,21H,7-9H2,1-3H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1014 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -4.2634	SlogP: 3.90182	Reactive groups: 0

Topological Properties
Globularity: 0.0424589	Sterimol/B1: 3.02699	Sterimol/B2: 3.68048	Sterimol/B3: 3.94853
Sterimol/B4: 6.46214	Sterimol/L: 15.4484

Surface and Volume Properties
Accessible surface: 540.951	Positive charged surface: 384.377	Negative charged surface: 151.286	Volume: 300.875
Hydrophobic surface: 427.734	Hydrophilic surface: 113.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.