MMsINC Database Search


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MMsINC code: MMs00558560

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(OCCCCC)cc1

InChI:

InChI=1/C22H23ClN2O3/c1-3-4-7-14-27-17-12-10-16(11-13-17)24-22(26)20-15(2)28-25-21(20)18-8-5-6-9-19(18)23/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7283 kcal/mol

Physical Properties
Molecular Weight: 398.89 g/mol	logS: -7.05388	SlogP: 6.12472	Reactive groups: 0

Topological Properties
Globularity: 0.0544646	Sterimol/B1: 2.44882	Sterimol/B2: 5.77919	Sterimol/B3: 6.26932
Sterimol/B4: 6.281	Sterimol/L: 20.5774

Surface and Volume Properties
Accessible surface: 711.887	Positive charged surface: 406.134	Negative charged surface: 305.752	Volume: 381.75
Hydrophobic surface: 635.56	Hydrophilic surface: 76.327

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.