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MMsINC code: MMs02050246

Type: Ionized
Formula: C₁₇H₂₀ClN₂O₃+

SMILES:

Clc1cc(ccc1)C(=O)NCC([NH+]1CCOCC1)c1occc1

InChI:

InChI=1/C17H19ClN2O3/c18-14-4-1-3-13(11-14)17(21)19-12-15(16-5-2-8-23-16)20-6-9-22-10-7-20/h1-5,8,11,15H,6-7,9-10,12H2,(H,19,21)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3937 kcal/mol

Physical Properties
Molecular Weight: 335.811 g/mol	logS: -3.94975	SlogP: 1.4147	Reactive groups: 0

Topological Properties
Globularity: 0.115309	Sterimol/B1: 2.97423	Sterimol/B2: 4.23016	Sterimol/B3: 4.48636
Sterimol/B4: 5.59273	Sterimol/L: 15.6429

Surface and Volume Properties
Accessible surface: 570.902	Positive charged surface: 354.097	Negative charged surface: 216.805	Volume: 313.25
Hydrophobic surface: 521.621	Hydrophilic surface: 49.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02050245
IFLAB-ZINC04376410