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MMsINC code: MMs00411427

Type: Neutral
Formula: C₂₁H₂₂ClNO

SMILES:

Clc1ccc(cc1)\C=C/C(=O)NCC1(CCCC1)c1ccccc1

InChI:

InChI=1/C21H22ClNO/c22-19-11-8-17(9-12-19)10-13-20(24)23-16-21(14-4-5-15-21)18-6-2-1-3-7-18/h1-3,6-13H,4-5,14-16H2,(H,23,24)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.784 kcal/mol

Physical Properties
Molecular Weight: 339.866 g/mol	logS: -5.93243	SlogP: 4.9814	Reactive groups: 0

Topological Properties
Globularity: 0.0942505	Sterimol/B1: 2.46971	Sterimol/B2: 3.46458	Sterimol/B3: 4.44985
Sterimol/B4: 8.32286	Sterimol/L: 15.9375

Surface and Volume Properties
Accessible surface: 603.169	Positive charged surface: 333.518	Negative charged surface: 269.651	Volume: 338.375
Hydrophobic surface: 587.531	Hydrophilic surface: 15.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.