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MMsINC code: MMs03099120

Type: Ionized
Formula: C₁₉H₂₀ClN₂O₂+

SMILES:

Clc1ccccc1C([NH2+]C)c1c2c([nH]c1C(OCC)=O)cccc2

InChI:

InChI=1/C19H19ClN2O2/c1-3-24-19(23)18-16(13-9-5-7-11-15(13)22-18)17(21-2)12-8-4-6-10-14(12)20/h4-11,17,21-22H,3H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7601 kcal/mol

Physical Properties
Molecular Weight: 343.834 g/mol	logS: -4.75494	SlogP: 3.3761	Reactive groups: 0

Topological Properties
Globularity: 0.305948	Sterimol/B1: 3.70757	Sterimol/B2: 4.44469	Sterimol/B3: 6.14403
Sterimol/B4: 7.29459	Sterimol/L: 14.3183

Surface and Volume Properties
Accessible surface: 587.914	Positive charged surface: 360.799	Negative charged surface: 223.698	Volume: 331.375
Hydrophobic surface: 492.579	Hydrophilic surface: 95.335

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

MMs03099119
PUBCHEM-ZINC04202849