MMsINC Database Search


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

MMsINC code: MMs02819330

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

n1(c2c(cccc2)c(\C=C\c2c3c(n(C)c2C)cccc3)c1C)C

InChI:

InChI=1/C22H22N2/c1-15-17(19-9-5-7-11-21(19)23(15)3)13-14-18-16(2)24(4)22-12-8-6-10-20(18)22/h5-14H,1-4H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6794 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -4.62676	SlogP: 6.17564	Reactive groups: 0

Topological Properties
Globularity: 0.166142	Sterimol/B1: 2.29203	Sterimol/B2: 2.50019	Sterimol/B3: 6.47175
Sterimol/B4: 6.86552	Sterimol/L: 15.0444

Surface and Volume Properties
Accessible surface: 597.967	Positive charged surface: 377.81	Negative charged surface: 210.292	Volume: 339.875
Hydrophobic surface: 585.394	Hydrophilic surface: 12.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.