MMsINC Database Search


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MMsINC code: MMs01372449

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1ccccc1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C22H19ClN2O2/c1-15-5-4-6-17(13-15)21(26)25-20-8-3-2-7-19(20)22(27)24-14-16-9-11-18(23)12-10-16/h2-13H,14H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2747 kcal/mol

Physical Properties
Molecular Weight: 378.859 g/mol	logS: -6.47711	SlogP: 5.09712	Reactive groups: 0

Topological Properties
Globularity: 0.0394465	Sterimol/B1: 3.07384	Sterimol/B2: 3.75522	Sterimol/B3: 4.31592
Sterimol/B4: 7.90282	Sterimol/L: 20.4862

Surface and Volume Properties
Accessible surface: 654.299	Positive charged surface: 340.398	Negative charged surface: 313.9	Volume: 358.75
Hydrophobic surface: 590.515	Hydrophilic surface: 63.784

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