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MMsINC code: MMs01431952

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

o1c2c(cc1C(=O)N1CCN(CC1)C\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C22H22N2O2/c25-22(21-17-19-10-4-5-11-20(19)26-21)24-15-13-23(14-16-24)12-6-9-18-7-2-1-3-8-18/h1-11,17H,12-16H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.841 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.34372	SlogP: 3.904	Reactive groups: 0

Topological Properties
Globularity: 0.0553127	Sterimol/B1: 3.37483	Sterimol/B2: 3.54145	Sterimol/B3: 4.39691
Sterimol/B4: 8.45727	Sterimol/L: 17.2021

Surface and Volume Properties
Accessible surface: 639.462	Positive charged surface: 407.301	Negative charged surface: 226.562	Volume: 348.125
Hydrophobic surface: 590.123	Hydrophilic surface: 49.339

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

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Ions/Tautomers related molecules

MMs01431953
ENAMINE-ZINC03420985