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MMsINC code: MMs03217820

Type: Neutral
Formula: C₁₈H₂₂N₂

SMILES:

N1c2c(CCC1CNCCc1ccccc1)cccc2

InChI:

InChI=1/C18H22N2/c1-2-6-15(7-3-1)12-13-19-14-17-11-10-16-8-4-5-9-18(16)20-17/h1-9,17,19-20H,10-14H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7603 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.16329	SlogP: 3.24554	Reactive groups: 0

Topological Properties
Globularity: 0.0357463	Sterimol/B1: 2.94911	Sterimol/B2: 3.78062	Sterimol/B3: 4.62676
Sterimol/B4: 4.65385	Sterimol/L: 18.1588

Surface and Volume Properties
Accessible surface: 555.193	Positive charged surface: 364.929	Negative charged surface: 190.264	Volume: 288
Hydrophobic surface: 534.855	Hydrophilic surface: 20.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03217821
PUBCHEM-ZINC05162341