MMsINC Database Search


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MMsINC code: MMs01450109

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O

SMILES:

Clc1cccc(F)c1C(=O)Nc1ccccc1N1CCCCC1

InChI:

InChI=1/C18H18ClFN2O/c19-13-7-6-8-14(20)17(13)18(23)21-15-9-2-3-10-16(15)22-11-4-1-5-12-22/h2-3,6-10H,1,4-5,11-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.835 kcal/mol

Physical Properties
Molecular Weight: 332.806 g/mol	logS: -5.0657	SlogP: 4.7217	Reactive groups: 0

Topological Properties
Globularity: 0.127688	Sterimol/B1: 2.54905	Sterimol/B2: 3.55313	Sterimol/B3: 4.33614
Sterimol/B4: 9.09809	Sterimol/L: 13.5942

Surface and Volume Properties
Accessible surface: 557.039	Positive charged surface: 314.884	Negative charged surface: 242.155	Volume: 307
Hydrophobic surface: 521.819	Hydrophilic surface: 35.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.