MMsINC Database Search


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MMsINC code: MMs00722550

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C20H15Cl2N3O2/c21-14-7-8-15(17(22)10-14)20(27)25-18-6-2-1-5-16(18)19(26)24-12-13-4-3-9-23-11-13/h1-11H,12H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5998 kcal/mol

Physical Properties
Molecular Weight: 400.265 g/mol	logS: -5.47934	SlogP: 4.8371	Reactive groups: 0

Topological Properties
Globularity: 0.0339285	Sterimol/B1: 2.64	Sterimol/B2: 3.14565	Sterimol/B3: 4.06842
Sterimol/B4: 9.86457	Sterimol/L: 18.5702

Surface and Volume Properties
Accessible surface: 644.054	Positive charged surface: 329.976	Negative charged surface: 314.077	Volume: 349.75
Hydrophobic surface: 573.882	Hydrophilic surface: 70.172

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.