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MMsINC code: MMs00220663

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H19ClN2O3/c1-14(25)23-17-6-8-18(9-7-17)24-19(11-13-21(26)27)10-12-20(24)15-2-4-16(22)5-3-15/h2-10,12H,11,13H2,1H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9249 kcal/mol

Physical Properties
Molecular Weight: 382.847 g/mol	logS: -4.9506	SlogP: 4.77327	Reactive groups: 0

Topological Properties
Globularity: 0.103416	Sterimol/B1: 3.09144	Sterimol/B2: 4.22084	Sterimol/B3: 4.23072
Sterimol/B4: 10.3419	Sterimol/L: 14.0443

Surface and Volume Properties
Accessible surface: 635.093	Positive charged surface: 339.638	Negative charged surface: 295.456	Volume: 354.625
Hydrophobic surface: 481.267	Hydrophilic surface: 153.826

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00220664
ASINEX-ZINC00920208