MMsINC Database Search


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

MMsINC code: MMs00435103

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃

SMILES:

Clc1ccccc1C(=O)N\C(=C/c1occc1)\C(=O)NCc1ccccc1

InChI:

InChI=1/C21H17ClN2O3/c22-18-11-5-4-10-17(18)20(25)24-19(13-16-9-6-12-27-16)21(26)23-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,23,26)(H,24,25)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6922 kcal/mol

Physical Properties
Molecular Weight: 380.831 g/mol	logS: -6.29661	SlogP: 4.2867	Reactive groups: 0

Topological Properties
Globularity: 0.075163	Sterimol/B1: 2.097	Sterimol/B2: 2.79152	Sterimol/B3: 5.04114
Sterimol/B4: 10.3773	Sterimol/L: 16.1632

Surface and Volume Properties
Accessible surface: 634.826	Positive charged surface: 318.356	Negative charged surface: 316.471	Volume: 351.625
Hydrophobic surface: 575.98	Hydrophilic surface: 58.846

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.