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MMsINC code: MMs00960765

Type: Neutral
Formula: C₂₁H₂₀ClFN₂O

SMILES:

Clc1cc(C(N2CCCCC2)c2ccc(F)cc2)c(O)c2ncccc12

InChI:

InChI=1/C21H20ClFN2O/c22-18-13-17(21(26)19-16(18)5-4-10-24-19)20(25-11-2-1-3-12-25)14-6-8-15(23)9-7-14/h4-10,13,20,26H,1-3,11-12H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3219 kcal/mol

Physical Properties
Molecular Weight: 370.855 g/mol	logS: -5.03424	SlogP: 5.4037	Reactive groups: 0

Topological Properties
Globularity: 0.18486	Sterimol/B1: 4.47128	Sterimol/B2: 4.62565	Sterimol/B3: 4.85874
Sterimol/B4: 7.53969	Sterimol/L: 14.6015

Surface and Volume Properties
Accessible surface: 583.533	Positive charged surface: 353.042	Negative charged surface: 225.395	Volume: 342.375
Hydrophobic surface: 531.869	Hydrophilic surface: 51.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00960766
CHEMDIV-ZINC04883357