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MMsINC code: MMs03388323

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(nn1-c1ccccc1)C(CCCC)C(O)=O

InChI:

InChI=1/C20H20ClN3O2/c1-2-3-9-17(20(25)26)18-22-19(14-10-12-15(21)13-11-14)24(23-18)16-7-5-4-6-8-16/h4-8,10-13,17H,2-3,9H2,1H3,(H,25,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2262 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -6.73132	SlogP: 4.9461	Reactive groups: 0

Topological Properties
Globularity: 0.0970113	Sterimol/B1: 2.68174	Sterimol/B2: 5.81269	Sterimol/B3: 6.30902
Sterimol/B4: 6.37413	Sterimol/L: 17.4195

Surface and Volume Properties
Accessible surface: 641.355	Positive charged surface: 356.144	Negative charged surface: 285.211	Volume: 348.375
Hydrophobic surface: 521.708	Hydrophilic surface: 119.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03388324
PUBCHEM-ZINC05793071