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MMsINC code: MMs01898573

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O₃

SMILES:

Clc1ccc(Cl)cc1-n1c(C)c(cc1C)CC1=NC(=C)C(C(OC)=O)C1=O

InChI:

InChI=1/C20H18Cl2N2O3/c1-10-7-13(8-16-19(25)18(11(2)23-16)20(26)27-4)12(3)24(10)17-9-14(21)5-6-15(17)22/h5-7,9,18H,2,8H2,1,3-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9411 kcal/mol

Physical Properties
Molecular Weight: 405.281 g/mol	logS: -5.3091	SlogP: 4.27001	Reactive groups: 1

Topological Properties
Globularity: 0.129612	Sterimol/B1: 2.58927	Sterimol/B2: 2.81303	Sterimol/B3: 6.00072
Sterimol/B4: 7.97812	Sterimol/L: 16.195

Surface and Volume Properties
Accessible surface: 643.347	Positive charged surface: 349.184	Negative charged surface: 294.163	Volume: 365.625
Hydrophobic surface: 535.259	Hydrophilic surface: 108.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01898574
IBS-ZINC04818181