MMsINC Database Search


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MMsINC code: MMs00668981

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)CN1c2c(cccc2)C(O)(CC(=O)c2cccnc2)C1=O

InChI:

InChI=1/C22H17ClN2O3/c23-17-9-7-15(8-10-17)14-25-19-6-2-1-5-18(19)22(28,21(25)27)12-20(26)16-4-3-11-24-13-16/h1-11,13,28H,12,14H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.795 kcal/mol

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

Topological Properties
Globularity: 0.17875	Sterimol/B1: 2.3562	Sterimol/B2: 3.08159	Sterimol/B3: 5.35801
Sterimol/B4: 10.9376	Sterimol/L: 13.9361

Surface and Volume Properties
Accessible surface: 619.748	Positive charged surface: 337.097	Negative charged surface: 282.651	Volume: 355
Hydrophobic surface: 525.674	Hydrophilic surface: 94.074

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.