MMsINC Database Search


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MMsINC code: MMs00146263

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃

SMILES:

Clc1ccccc1C(=O)N\C(=C\C=C\c1ccccc1)\C(=O)N1CCOCC1

InChI:

InChI=1/C22H21ClN2O3/c23-19-11-5-4-10-18(19)21(26)24-20(22(27)25-13-15-28-16-14-25)12-6-9-17-7-2-1-3-8-17/h1-12H,13-16H2,(H,24,26)/b9-6+,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.943 kcal/mol

Physical Properties
Molecular Weight: 396.874 g/mol	logS: -5.7819	SlogP: 3.5259	Reactive groups: 0

Topological Properties
Globularity: 0.0513193	Sterimol/B1: 3.41439	Sterimol/B2: 4.05335	Sterimol/B3: 5.0413
Sterimol/B4: 6.85864	Sterimol/L: 18.806

Surface and Volume Properties
Accessible surface: 643.397	Positive charged surface: 363.801	Negative charged surface: 279.596	Volume: 371.125
Hydrophobic surface: 588.59	Hydrophilic surface: 54.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.