MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03099122

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4317 kcal/mol

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

Topological Properties
Globularity: 0.193397	Sterimol/B1: 4.26162	Sterimol/B2: 5.14731	Sterimol/B3: 5.34972
Sterimol/B4: 7.3227	Sterimol/L: 15.005

Surface and Volume Properties
Accessible surface: 583.065	Positive charged surface: 362.34	Negative charged surface: 217.885	Volume: 329.125
Hydrophobic surface: 488.285	Hydrophilic surface: 94.78

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

search links for this molecule:

Parent related molecule:

MMs03099121
PUBCHEM-ZINC04202850