MMsINC Database Search


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

MMsINC code: MMs01697151

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

n1c2c(ccc1\C=C\c1ccc(N3CCCCC3)cc1)cccc2

InChI:

InChI=1/C22H22N2/c1-4-16-24(17-5-1)21-14-9-18(10-15-21)8-12-20-13-11-19-6-2-3-7-22(19)23-20/h2-3,6-15H,1,4-5,16-17H2/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.938 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -5.05518	SlogP: 5.3955	Reactive groups: 0

Topological Properties
Globularity: 0.0111492	Sterimol/B1: 2.95285	Sterimol/B2: 3.14627	Sterimol/B3: 3.60327
Sterimol/B4: 4.97206	Sterimol/L: 20.3324

Surface and Volume Properties
Accessible surface: 604.678	Positive charged surface: 368.917	Negative charged surface: 230.226	Volume: 333.375
Hydrophobic surface: 574.194	Hydrophilic surface: 30.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.