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MMsINC code: MMs02341835

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O(Cc1ccccc1CN1CCCCC1)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C22H25NO2/c24-22(14-13-19-9-3-1-4-10-19)25-18-21-12-6-5-11-20(21)17-23-15-7-2-8-16-23/h1,3-6,9-14H,2,7-8,15-18H2/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6796 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -4.66593	SlogP: 4.9619	Reactive groups: 0

Topological Properties
Globularity: 0.0494252	Sterimol/B1: 3.33971	Sterimol/B2: 4.21927	Sterimol/B3: 5.15601
Sterimol/B4: 6.53051	Sterimol/L: 18.1566

Surface and Volume Properties
Accessible surface: 642.945	Positive charged surface: 400.002	Negative charged surface: 242.943	Volume: 351.875
Hydrophobic surface: 596.931	Hydrophilic surface: 46.014

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

MMs02341836
NCID-ZINC01716144