MMsINC Database Search


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

MMsINC code: MMs00787487

Type: Neutral
Formula: C₁₇H₁₇ClFN₃O₂

SMILES:

Clc1cc(OCC(=O)N2CCN(CC2)c2ncccc2)ccc1F

InChI:

InChI=1/C17H17ClFN3O2/c18-14-11-13(4-5-15(14)19)24-12-17(23)22-9-7-21(8-10-22)16-3-1-2-6-20-16/h1-6,11H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.167 kcal/mol

Physical Properties
Molecular Weight: 349.793 g/mol	logS: -3.45482	SlogP: 2.6017	Reactive groups: 0

Topological Properties
Globularity: 0.0424383	Sterimol/B1: 3.46302	Sterimol/B2: 3.66195	Sterimol/B3: 3.80612
Sterimol/B4: 6.47717	Sterimol/L: 18.0229

Surface and Volume Properties
Accessible surface: 586.473	Positive charged surface: 348.563	Negative charged surface: 237.91	Volume: 311
Hydrophobic surface: 522.923	Hydrophilic surface: 63.55

Pharmacophoric Properties
Hydrogen bond donors: 0	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.