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MMsINC code: MMs03390657

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O1c2c(cc3CCCN4CCCc2c34)C(C)=C(CN2CCCCC2)C1=O

InChI:

InChI=1/C22H28N2O2/c1-15-18-13-16-7-5-11-24-12-6-8-17(20(16)24)21(18)26-22(25)19(15)14-23-9-3-2-4-10-23/h13H,2-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.308 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -4.46172	SlogP: 3.56374	Reactive groups: 0

Topological Properties
Globularity: 0.0910781	Sterimol/B1: 2.66429	Sterimol/B2: 2.67021	Sterimol/B3: 5.23675
Sterimol/B4: 6.9735	Sterimol/L: 16.4823

Surface and Volume Properties
Accessible surface: 596.692	Positive charged surface: 465.513	Negative charged surface: 131.179	Volume: 352.375
Hydrophobic surface: 522.843	Hydrophilic surface: 73.849

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

MMs03390658
PUBCHEM-ZINC05798689