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MMsINC code: MMs01725238

Type: Ionized
Formula: C₂₁H₂₅ClN₃O₃+

SMILES:

Clc1cccc(NC(=O)c2ccccc2)c1C[NH+](CC(=O)N1CCOCC1)C

InChI:

InChI=1/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7603 kcal/mol

Physical Properties
Molecular Weight: 402.902 g/mol	logS: -4.29428	SlogP: 1.7322	Reactive groups: 0

Topological Properties
Globularity: 0.0742442	Sterimol/B1: 2.20728	Sterimol/B2: 5.11505	Sterimol/B3: 6.64274
Sterimol/B4: 7.00122	Sterimol/L: 16.6137

Surface and Volume Properties
Accessible surface: 672.538	Positive charged surface: 437.061	Negative charged surface: 235.477	Volume: 385.875
Hydrophobic surface: 587.637	Hydrophilic surface: 84.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01725237
FDA-ZINC00607900