MMsINC Database Search


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MMsINC code: MMs02726418

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂

SMILES:

Clc1ccccc1C(=O)Nc1ccc(\N=C\c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C22H19ClN2O2/c1-2-27-19-13-7-16(8-14-19)15-24-17-9-11-18(12-10-17)25-22(26)20-5-3-4-6-21(20)23/h3-15H,2H2,1H3,(H,25,26)/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.395 kcal/mol

Physical Properties
Molecular Weight: 378.859 g/mol	logS: -6.39149	SlogP: 5.7416	Reactive groups: 0

Topological Properties
Globularity: 0.00702094	Sterimol/B1: 2.68377	Sterimol/B2: 2.77208	Sterimol/B3: 4.25812
Sterimol/B4: 5.24771	Sterimol/L: 23.4129

Surface and Volume Properties
Accessible surface: 676.415	Positive charged surface: 378.912	Negative charged surface: 297.503	Volume: 363.375
Hydrophobic surface: 603.025	Hydrophilic surface: 73.39

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.