MMsINC Database Search


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

MMsINC code: MMs00946176

Type: Neutral
Formula: C₂₃H₁₇ClFN₃O₂

SMILES:

Clc1cc(NC(=O)c2c3c(cccc3)c(nc2)Nc2ccc(OC)cc2)ccc1F

InChI:

InChI=1/C23H17ClFN3O2/c1-30-16-9-6-14(7-10-16)27-22-18-5-3-2-4-17(18)19(13-26-22)23(29)28-15-8-11-21(25)20(24)12-15/h2-13H,1H3,(H,26,27)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.693 kcal/mol

Physical Properties
Molecular Weight: 421.859 g/mol	logS: -6.98584	SlogP: 6.0318	Reactive groups: 0

Topological Properties
Globularity: 0.0196903	Sterimol/B1: 2.18791	Sterimol/B2: 2.88643	Sterimol/B3: 3.32613
Sterimol/B4: 10.817	Sterimol/L: 18.4461

Surface and Volume Properties
Accessible surface: 672.232	Positive charged surface: 367.671	Negative charged surface: 294.92	Volume: 374.75
Hydrophobic surface: 613.827	Hydrophilic surface: 58.405

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.