MMsINC Database Search


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

MMsINC code: MMs00829153

Type: Neutral
Formula: C₁₈H₂₂N₂

SMILES:

N1(CCN(CC1)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6792 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.07096	SlogP: 3.1189	Reactive groups: 0

Topological Properties
Globularity: 0.192845	Sterimol/B1: 3.69965	Sterimol/B2: 3.90743	Sterimol/B3: 5.80928
Sterimol/B4: 5.90049	Sterimol/L: 12.0223

Surface and Volume Properties
Accessible surface: 516.343	Positive charged surface: 373.536	Negative charged surface: 142.808	Volume: 290.875
Hydrophobic surface: 513.77	Hydrophilic surface: 2.573

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

MMs00829155
CHEMDIV-ZINC00001229