MMsINC Database Search


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

MMsINC code: MMs03263326

Type: Neutral
Formula: C₂₁H₂₄N₄

SMILES:

n1c2c(cccc2)c(N\C(=N/C(C)(C)C)\Nc2ccccc2)cc1C

InChI:

InChI=1/C21H24N4/c1-15-14-19(17-12-8-9-13-18(17)22-15)24-20(25-21(2,3)4)23-16-10-6-5-7-11-16/h5-14H,1-4H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.338 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -5.23038	SlogP: 5.22172	Reactive groups: 0

Topological Properties
Globularity: 0.0908557	Sterimol/B1: 2.32662	Sterimol/B2: 2.46579	Sterimol/B3: 4.90093
Sterimol/B4: 10.4843	Sterimol/L: 13.26

Surface and Volume Properties
Accessible surface: 584.323	Positive charged surface: 341.305	Negative charged surface: 237.815	Volume: 345.5
Hydrophobic surface: 506.119	Hydrophilic surface: 78.204

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.