MMsINC Database Search


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MMsINC code: MMs00167246

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccccc1CN1c2c(cccc2)C(O)(CC(=O)c2ncccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.72 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -4.77898	SlogP: 4.3203	Reactive groups: 0

Topological Properties
Globularity: 0.177283	Sterimol/B1: 3.18762	Sterimol/B2: 3.21634	Sterimol/B3: 5.33669
Sterimol/B4: 9.02933	Sterimol/L: 14.0536

Surface and Volume Properties
Accessible surface: 600.653	Positive charged surface: 340.416	Negative charged surface: 260.238	Volume: 353.625
Hydrophobic surface: 522.816	Hydrophilic surface: 77.837

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.