MMsINC Database Search


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

MMsINC code: MMs02520235

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)Cc1ccccc1F

InChI:

InChI=1/C18H18ClFN2O/c19-16-6-3-5-14(12-16)18(23)22-10-8-21(9-11-22)13-15-4-1-2-7-17(15)20/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9839 kcal/mol

Physical Properties
Molecular Weight: 332.806 g/mol	logS: -4.26892	SlogP: 3.7035	Reactive groups: 0

Topological Properties
Globularity: 0.0578261	Sterimol/B1: 2.84525	Sterimol/B2: 3.76889	Sterimol/B3: 4.23746
Sterimol/B4: 5.40852	Sterimol/L: 16.8969

Surface and Volume Properties
Accessible surface: 553.266	Positive charged surface: 309.861	Negative charged surface: 243.405	Volume: 306.25
Hydrophobic surface: 513.238	Hydrophilic surface: 40.028

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02520236
NIH-ZINC00115728