MMsINC Database Search


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MMsINC code: MMs03679797

Type: Neutral
Formula: C₂₂H₂₇ClN₂O₂

SMILES:

Clc1cccc(NC(=O)c2ccc(OCCCC)cc2)c1N1CCCCC1

InChI:

InChI=1/C22H27ClN2O2/c1-2-3-16-27-18-12-10-17(11-13-18)22(26)24-20-9-7-8-19(23)21(20)25-14-5-4-6-15-25/h7-13H,2-6,14-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.617 kcal/mol

Physical Properties
Molecular Weight: 386.923 g/mol	logS: -5.8653	SlogP: 5.7615	Reactive groups: 0

Topological Properties
Globularity: 0.0370244	Sterimol/B1: 3.24408	Sterimol/B2: 4.27521	Sterimol/B3: 4.64244
Sterimol/B4: 7.07002	Sterimol/L: 19.1704

Surface and Volume Properties
Accessible surface: 682.264	Positive charged surface: 441.556	Negative charged surface: 240.708	Volume: 379.25
Hydrophobic surface: 613.983	Hydrophilic surface: 68.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.