MMsINC Database Search


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MMsINC code: MMs02598124

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2ccc(OC(C(=O)Nc3ccccc3)C)cc2)cc1

InChI:

InChI=1/C22H19ClN2O3/c1-15(21(26)24-18-5-3-2-4-6-18)28-20-13-7-16(8-14-20)22(27)25-19-11-9-17(23)10-12-19/h2-15H,1H3,(H,24,26)(H,25,27)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.158 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -6.46318	SlogP: 4.9983	Reactive groups: 0

Topological Properties
Globularity: 0.0347409	Sterimol/B1: 2.19052	Sterimol/B2: 2.47915	Sterimol/B3: 5.54792
Sterimol/B4: 6.41025	Sterimol/L: 23.4097

Surface and Volume Properties
Accessible surface: 678.302	Positive charged surface: 337.742	Negative charged surface: 340.561	Volume: 367.625
Hydrophobic surface: 580.91	Hydrophilic surface: 97.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.