MMsINC Database Search


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MMsINC code: MMs01447165

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1cc(ccc1)CNC(=O)COc1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C22H19ClN2O3/c23-17-8-6-7-16(13-17)14-24-21(26)15-28-20-12-5-4-11-19(20)22(27)25-18-9-2-1-3-10-18/h1-13H,14-15H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.162 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -6.08001	SlogP: 4.5539	Reactive groups: 0

Topological Properties
Globularity: 0.0327567	Sterimol/B1: 2.47822	Sterimol/B2: 3.72515	Sterimol/B3: 4.62622
Sterimol/B4: 10.3911	Sterimol/L: 19.8048

Surface and Volume Properties
Accessible surface: 692.134	Positive charged surface: 371.055	Negative charged surface: 321.079	Volume: 368
Hydrophobic surface: 607.145	Hydrophilic surface: 84.989

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.