MMsINC Database Search


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MMsINC code: MMs02784277

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₂O₃

SMILES:

Clc1ccc(Cl)cc1NC(NC(=O)c1occc1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H16Cl2N2O3/c1-12-4-6-13(7-5-12)18(25)19(24-20(26)17-3-2-10-27-17)23-16-11-14(21)8-9-15(16)22/h2-11,19,23H,1H3,(H,24,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5065 kcal/mol

Physical Properties
Molecular Weight: 403.265 g/mol	logS: -6.79586	SlogP: 4.94572	Reactive groups: 0

Topological Properties
Globularity: 0.130152	Sterimol/B1: 3.78471	Sterimol/B2: 4.63982	Sterimol/B3: 5.58629
Sterimol/B4: 8.60953	Sterimol/L: 15.8271

Surface and Volume Properties
Accessible surface: 643.411	Positive charged surface: 271.142	Negative charged surface: 372.269	Volume: 352.125
Hydrophobic surface: 571.394	Hydrophilic surface: 72.017

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.