MMsINC Database Search


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

MMsINC code: MMs01150494

Type: Neutral
Formula: C₂₃H₁₇ClFN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCc1ccccc1)-c1ccc(F)cc1

InChI:

InChI=1/C23H17ClFN3O/c24-20-9-5-4-8-19(20)21-14-22(23(29)26-15-16-6-2-1-3-7-16)28(27-21)18-12-10-17(25)11-13-18/h1-14H,15H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5898 kcal/mol

Physical Properties
Molecular Weight: 405.86 g/mol	logS: -7.03019	SlogP: 5.5282	Reactive groups: 0

Topological Properties
Globularity: 0.0578245	Sterimol/B1: 3.61135	Sterimol/B2: 3.69238	Sterimol/B3: 5.65215
Sterimol/B4: 9.54538	Sterimol/L: 16.098

Surface and Volume Properties
Accessible surface: 673.017	Positive charged surface: 328.64	Negative charged surface: 344.377	Volume: 373
Hydrophobic surface: 622.945	Hydrophilic surface: 50.072

Pharmacophoric Properties
Hydrogen bond donors: 1	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.