MMsINC Database Search


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MMsINC code: MMs02596645

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C22H19ClN2O3/c23-19-8-4-5-9-20(19)25-22(27)17-10-12-18(13-11-17)28-15-21(26)24-14-16-6-2-1-3-7-16/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)=103.435 kcal/mol

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

Topological Properties
Globularity: 0.0199211	Sterimol/B1: 3.0604	Sterimol/B2: 3.57946	Sterimol/B3: 3.86539
Sterimol/B4: 7.38406	Sterimol/L: 22.1046

Surface and Volume Properties
Accessible surface: 692.413	Positive charged surface: 362.854	Negative charged surface: 329.559	Volume: 370.125
Hydrophobic surface: 596.491	Hydrophilic surface: 95.922

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.