MMsINC Database Search


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

MMsINC code: MMs01751510

Type: Neutral
Formula: C₂₁H₂₂N₄

SMILES:

n1c2nc3c(nc2n(CCC(C)C)c1-c1ccc(cc1)C)cccc3

InChI:

InChI=1/C21H22N4/c1-14(2)12-13-25-20(16-10-8-15(3)9-11-16)24-19-21(25)23-18-7-5-4-6-17(18)22-19/h4-11,14H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.848 kcal/mol

Physical Properties
Molecular Weight: 330.435 g/mol	logS: -8.19091	SlogP: 5.26742	Reactive groups: 0

Topological Properties
Globularity: 0.0334135	Sterimol/B1: 3.17262	Sterimol/B2: 3.24794	Sterimol/B3: 3.35083
Sterimol/B4: 8.87114	Sterimol/L: 16.9271

Surface and Volume Properties
Accessible surface: 596.685	Positive charged surface: 372.455	Negative charged surface: 224.23	Volume: 337.875
Hydrophobic surface: 497.375	Hydrophilic surface: 99.31

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.