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MMsINC code: MMs02174988

Type: Ionized
Formula: C₁₉H₂₀Cl₂FN₂O+

SMILES:

Clc1cccc(F)c1C[NH+]1CCC(NC(=O)c2ccc(Cl)cc2)CC1

InChI:

InChI=1/C19H19Cl2FN2O/c20-14-6-4-13(5-7-14)19(25)23-15-8-10-24(11-9-15)12-16-17(21)2-1-3-18(16)22/h1-7,15H,8-12H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6119 kcal/mol

Physical Properties
Molecular Weight: 382.286 g/mol	logS: -5.48835	SlogP: 3.3762	Reactive groups: 0

Topological Properties
Globularity: 0.0734873	Sterimol/B1: 2.36097	Sterimol/B2: 3.45208	Sterimol/B3: 4.74845
Sterimol/B4: 6.13286	Sterimol/L: 19.1936

Surface and Volume Properties
Accessible surface: 622.71	Positive charged surface: 323.767	Negative charged surface: 298.943	Volume: 345.25
Hydrophobic surface: 566.798	Hydrophilic surface: 55.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02174987
MAYBRIDGE-ZINC04395051