MMsINC Database Search


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

MMsINC code: MMs02990422

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=N\NC(=O)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H17ClN2O2/c22-19-10-6-16(7-11-19)14-23-24-21(25)15-26-20-12-8-18(9-13-20)17-4-2-1-3-5-17/h1-14H,15H2,(H,24,25)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.853 kcal/mol

Physical Properties
Molecular Weight: 364.832 g/mol	logS: -6.77564	SlogP: 4.5361	Reactive groups: 0

Topological Properties
Globularity: 0.000990758	Sterimol/B1: 2.3741	Sterimol/B2: 2.37598	Sterimol/B3: 3.54998
Sterimol/B4: 4.90236	Sterimol/L: 24.1033

Surface and Volume Properties
Accessible surface: 668.063	Positive charged surface: 320.674	Negative charged surface: 336.318	Volume: 346
Hydrophobic surface: 574.557	Hydrophilic surface: 93.506

Pharmacophoric Properties
Hydrogen bond donors: 1	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.