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MMsINC code: MMs01339092

Type: Ionized
Formula: C₁₉H₂₀ClN₂O₂+

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)C[NH+]2CCCC2)cc1

InChI:

InChI=1/C19H19ClN2O2/c20-15-8-9-17(21-18(23)13-22-10-4-5-11-22)16(12-15)19(24)14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11,13H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9549 kcal/mol

Physical Properties
Molecular Weight: 343.834 g/mol	logS: -4.81995	SlogP: 2.1882	Reactive groups: 0

Topological Properties
Globularity: 0.0519127	Sterimol/B1: 2.67422	Sterimol/B2: 3.21462	Sterimol/B3: 3.6111
Sterimol/B4: 8.60689	Sterimol/L: 16.9482

Surface and Volume Properties
Accessible surface: 608.015	Positive charged surface: 365.209	Negative charged surface: 242.806	Volume: 329.875
Hydrophobic surface: 532.352	Hydrophilic surface: 75.663

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01339091
ENAMINE-ZINC03265002