MMsINC Database Search


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

MMsINC code: MMs01117827

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃

SMILES:

Clc1cccc(NC(=O)c2ccccc2NC(=O)\C=C\c2occc2)c1C

InChI:

InChI=1/C21H17ClN2O3/c1-14-17(22)8-4-10-18(14)24-21(26)16-7-2-3-9-19(16)23-20(25)12-11-15-6-5-13-27-15/h2-13H,1H3,(H,23,25)(H,24,26)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0863 kcal/mol

Physical Properties
Molecular Weight: 380.831 g/mol	logS: -6.47701	SlogP: 5.14562	Reactive groups: 0

Topological Properties
Globularity: 0.0142133	Sterimol/B1: 2.24756	Sterimol/B2: 3.05915	Sterimol/B3: 5.99561
Sterimol/B4: 7.26844	Sterimol/L: 18.5614

Surface and Volume Properties
Accessible surface: 644.586	Positive charged surface: 312.839	Negative charged surface: 331.747	Volume: 352.625
Hydrophobic surface: 579.88	Hydrophilic surface: 64.706

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.