MMsINC Database Search


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MMsINC code: MMs01662523

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₂O₃

SMILES:

Clc1c(NC(=O)COC(=O)CCCc2c3c([nH]c2)cccc3)c(Cl)ccc1C

InChI:

InChI=1/C21H20Cl2N2O3/c1-13-9-10-16(22)21(20(13)23)25-18(26)12-28-19(27)8-4-5-14-11-24-17-7-3-2-6-15(14)17/h2-3,6-7,9-11,24H,4-5,8,12H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5109 kcal/mol

Physical Properties
Molecular Weight: 419.308 g/mol	logS: -5.82715	SlogP: 5.28769	Reactive groups: 1

Topological Properties
Globularity: 0.0242163	Sterimol/B1: 2.83179	Sterimol/B2: 2.94485	Sterimol/B3: 3.97842
Sterimol/B4: 7.42797	Sterimol/L: 21.2556

Surface and Volume Properties
Accessible surface: 705.313	Positive charged surface: 375.274	Negative charged surface: 325.236	Volume: 379.375
Hydrophobic surface: 578.663	Hydrophilic surface: 126.65

Pharmacophoric Properties
Hydrogen bond donors: 2	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.