MMsINC Database Search


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MMsINC code: MMs02259344

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂

SMILES:

Clc1cc2nccc(Nc3cc(C(=O)N4CCCCC4)c(O)cc3)c2cc1

InChI:

InChI=1/C21H20ClN3O2/c22-14-4-6-16-18(8-9-23-19(16)12-14)24-15-5-7-20(26)17(13-15)21(27)25-10-2-1-3-11-25/h4-9,12-13,26H,1-3,10-11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.916 kcal/mol

Physical Properties
Molecular Weight: 381.863 g/mol	logS: -4.76037	SlogP: 4.9635	Reactive groups: 0

Topological Properties
Globularity: 0.046286	Sterimol/B1: 2.42926	Sterimol/B2: 3.32185	Sterimol/B3: 4.50623
Sterimol/B4: 7.34762	Sterimol/L: 17.836

Surface and Volume Properties
Accessible surface: 629.756	Positive charged surface: 380.891	Negative charged surface: 243.112	Volume: 350
Hydrophobic surface: 527.711	Hydrophilic surface: 102.045

Pharmacophoric Properties
Hydrogen bond donors: 2	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.