MMsINC Database Search


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

MMsINC code: MMs00558458

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)N\C(=C/c1oc(cc1)C)\C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C22H19ClN2O3/c1-14-6-9-18(10-7-14)24-22(27)20(13-19-11-8-15(2)28-19)25-21(26)16-4-3-5-17(23)12-16/h3-13H,1-2H3,(H,24,27)(H,25,26)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.531 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -7.13988	SlogP: 4.95944	Reactive groups: 0

Topological Properties
Globularity: 0.0327719	Sterimol/B1: 2.38486	Sterimol/B2: 2.98624	Sterimol/B3: 3.74284
Sterimol/B4: 10.3478	Sterimol/L: 17.2046

Surface and Volume Properties
Accessible surface: 642.486	Positive charged surface: 328.155	Negative charged surface: 314.331	Volume: 368
Hydrophobic surface: 583.343	Hydrophilic surface: 59.143

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.