MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00658461

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1cc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)ccc1C

InChI:

InChI=1/C22H19ClN2O3/c1-15-11-12-17(13-19(15)23)24-21(26)14-28-20-10-6-5-9-18(20)22(27)25-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.957 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -6.29644	SlogP: 4.91822	Reactive groups: 0

Topological Properties
Globularity: 0.0227559	Sterimol/B1: 2.66348	Sterimol/B2: 3.69705	Sterimol/B3: 4.69704
Sterimol/B4: 9.33004	Sterimol/L: 17.8023

Surface and Volume Properties
Accessible surface: 674.804	Positive charged surface: 366.259	Negative charged surface: 308.545	Volume: 365
Hydrophobic surface: 600.683	Hydrophilic surface: 74.121

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.