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MMsINC code: MMs01920261

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1oc(cc1)C(=O)Nc1ccccc1N1CCCCC1

InChI:

InChI=1/C22H21ClN2O2/c23-17-8-6-7-16(15-17)20-11-12-21(27-20)22(26)24-18-9-2-3-10-19(18)25-13-4-1-5-14-25/h2-3,6-12,15H,1,4-5,13-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.634 kcal/mol

Physical Properties
Molecular Weight: 380.875 g/mol	logS: -6.91747	SlogP: 5.8426	Reactive groups: 0

Topological Properties
Globularity: 0.056865	Sterimol/B1: 2.49801	Sterimol/B2: 2.77898	Sterimol/B3: 4.77747
Sterimol/B4: 9.20519	Sterimol/L: 17.8312

Surface and Volume Properties
Accessible surface: 645.346	Positive charged surface: 365.799	Negative charged surface: 279.547	Volume: 363.125
Hydrophobic surface: 600.556	Hydrophilic surface: 44.79

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.