MMsINC Database Search


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MMsINC code: MMs00644729

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(NC(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C22H19ClN2O3/c1-2-28-20-12-6-15(7-13-20)21(26)24-18-8-10-19(11-9-18)25-22(27)16-4-3-5-17(23)14-16/h3-14H,2H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.5 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -6.43674	SlogP: 5.2433	Reactive groups: 0

Topological Properties
Globularity: 0.0138195	Sterimol/B1: 2.62442	Sterimol/B2: 3.81552	Sterimol/B3: 3.84386
Sterimol/B4: 4.29961	Sterimol/L: 23.5135

Surface and Volume Properties
Accessible surface: 683.175	Positive charged surface: 359.833	Negative charged surface: 323.342	Volume: 367.875
Hydrophobic surface: 578.882	Hydrophilic surface: 104.293

Pharmacophoric Properties
Hydrogen bond donors: 2	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.