MMsINC Database Search


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

MMsINC code: MMs03295327

Type: Neutral
Formula: C₂₂H₂₀N₄

SMILES:

n1nn(c2c1cccc2)C(C(Nc1ccccc1)c1ccccc1)C=C

InChI:

InChI=1/C22H20N4/c1-2-20(26-21-16-10-9-15-19(21)24-25-26)22(17-11-5-3-6-12-17)23-18-13-7-4-8-14-18/h2-16,20,22-23H,1H2/t20-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.313 kcal/mol

Physical Properties
Molecular Weight: 340.43 g/mol	logS: -4.9056	SlogP: 5.2028	Reactive groups: 0

Topological Properties
Globularity: 0.261901	Sterimol/B1: 2.4023	Sterimol/B2: 4.61509	Sterimol/B3: 6.72062
Sterimol/B4: 8.0856	Sterimol/L: 15.1773

Surface and Volume Properties
Accessible surface: 604.663	Positive charged surface: 323.232	Negative charged surface: 281.431	Volume: 346.25
Hydrophobic surface: 527.912	Hydrophilic surface: 76.751

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.