MMsINC Database Search


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

MMsINC code: MMs00088518

Type: Neutral
Formula: C₁₈H₂₂N₂

SMILES:

N1(CCN(CC1)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H22N2/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-10H,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8763 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.07096	SlogP: 3.5372	Reactive groups: 0

Topological Properties
Globularity: 0.0878892	Sterimol/B1: 2.68944	Sterimol/B2: 3.0682	Sterimol/B3: 3.90206
Sterimol/B4: 6.74628	Sterimol/L: 14.9234

Surface and Volume Properties
Accessible surface: 538.807	Positive charged surface: 369.651	Negative charged surface: 169.156	Volume: 287.25
Hydrophobic surface: 524.659	Hydrophilic surface: 14.148

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00088519
ASINEX-ZINC00190147