MMsINC Database Search


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

MMsINC code: MMs01751937

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

[nH]1c2c(ncnc2N2CC(CC(C2)C)C)c2c1cc(cc2)C

InChI:

InChI=1/C18H22N4/c1-11-4-5-14-15(7-11)21-17-16(14)19-10-20-18(17)22-8-12(2)6-13(3)9-22/h4-5,7,10,12-13,21H,6,8-9H2,1-3H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5092 kcal/mol

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

Topological Properties
Globularity: 0.0393593	Sterimol/B1: 2.88166	Sterimol/B2: 3.54596	Sterimol/B3: 3.85217
Sterimol/B4: 7.59584	Sterimol/L: 16.1513

Surface and Volume Properties
Accessible surface: 552.033	Positive charged surface: 389.026	Negative charged surface: 157.994	Volume: 300.375
Hydrophobic surface: 430.07	Hydrophilic surface: 121.963

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.