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MMsINC code: MMs01679165

Type: Ionized
Formula: C₂₀H₂₂ClFN₃O₂+

SMILES:

Clc1cccc(F)c1C[NH+](CC(=O)Nc1ccccc1C(=O)NC1CC1)C

InChI:

InChI=1/C20H21ClFN3O2/c1-25(11-15-16(21)6-4-7-17(15)22)12-19(26)24-18-8-3-2-5-14(18)20(27)23-13-9-10-13/h2-8,13H,9-12H2,1H3,(H,23,27)(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4758 kcal/mol

Physical Properties
Molecular Weight: 390.866 g/mol	logS: -4.95615	SlogP: 2.2911	Reactive groups: 0

Topological Properties
Globularity: 0.0369852	Sterimol/B1: 1.9807	Sterimol/B2: 5.43903	Sterimol/B3: 5.84254
Sterimol/B4: 6.39278	Sterimol/L: 19.2685

Surface and Volume Properties
Accessible surface: 663.396	Positive charged surface: 393.027	Negative charged surface: 270.369	Volume: 366
Hydrophobic surface: 539.812	Hydrophilic surface: 123.584

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01679164
ENAMINE-ZINC06587667