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MMsINC code: MMs03812248

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1nn(c(CCC)c1C(O)=O)-c1cc(ccc1)C

InChI:

InChI=1/C20H19ClN2O2/c1-3-5-17-18(20(24)25)19(14-8-10-15(21)11-9-14)22-23(17)16-7-4-6-13(2)12-16/h4,6-12H,3,5H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0169 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -6.14196	SlogP: 5.15179	Reactive groups: 0

Topological Properties
Globularity: 0.0892126	Sterimol/B1: 2.3248	Sterimol/B2: 3.06554	Sterimol/B3: 4.31725
Sterimol/B4: 9.19149	Sterimol/L: 16.3497

Surface and Volume Properties
Accessible surface: 616.139	Positive charged surface: 320.582	Negative charged surface: 295.557	Volume: 337.75
Hydrophobic surface: 498.47	Hydrophilic surface: 117.669

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03812249
PUBCHEM-ZINC06593763