MMsINC Database Search


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MMsINC code: MMs00710607

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)CN1c2c(cccc2)C(O)(CC(=O)c2ccncc2)C1=O

InChI:

InChI=1/C22H17ClN2O3/c23-17-7-5-15(6-8-17)14-25-19-4-2-1-3-18(19)22(28,21(25)27)13-20(26)16-9-11-24-12-10-16/h1-12,28H,13-14H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7786 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -4.62606	SlogP: 4.3203	Reactive groups: 0

Topological Properties
Globularity: 0.0696891	Sterimol/B1: 2.48286	Sterimol/B2: 3.20626	Sterimol/B3: 4.49262
Sterimol/B4: 9.42013	Sterimol/L: 17.4844

Surface and Volume Properties
Accessible surface: 620.925	Positive charged surface: 342.676	Negative charged surface: 278.249	Volume: 354.5
Hydrophobic surface: 529.228	Hydrophilic surface: 91.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.