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MMsINC code: MMs01673521

Type: Ionized
Formula: C₂₁H₂₄ClFN₃O₂+

SMILES:

Clc1cccc(F)c1CN(C(=O)C[NH+]1CCN(CC1)C(=O)c1ccccc1)C

InChI:

InChI=1/C21H23ClFN3O2/c1-24(14-17-18(22)8-5-9-19(17)23)20(27)15-25-10-12-26(13-11-25)21(28)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7493 kcal/mol

Physical Properties
Molecular Weight: 404.893 g/mol	logS: -4.31111	SlogP: 1.7448	Reactive groups: 0

Topological Properties
Globularity: 0.0581436	Sterimol/B1: 2.33919	Sterimol/B2: 2.44266	Sterimol/B3: 5.36582
Sterimol/B4: 6.7134	Sterimol/L: 19.1797

Surface and Volume Properties
Accessible surface: 669.437	Positive charged surface: 421.739	Negative charged surface: 247.698	Volume: 383
Hydrophobic surface: 593.424	Hydrophilic surface: 76.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01673520
ENAMINE-ZINC06558247