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MMsINC code: MMs03263369

Type: Neutral
Formula: C₂₀H₂₃Cl₂N₃O₂

SMILES:

ClCCCN(CCCCl)c1cc(C)c(N=Nc2ccccc2C(O)=O)cc1

InChI:

InChI=1/C20H23Cl2N3O2/c1-15-14-16(25(12-4-10-21)13-5-11-22)8-9-18(15)23-24-19-7-3-2-6-17(19)20(26)27/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,26,27)/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1796 kcal/mol

Physical Properties
Molecular Weight: 408.329 g/mol	logS: -5.26906	SlogP: 6.17282	Reactive groups: 1

Topological Properties
Globularity: 0.0370351	Sterimol/B1: 2.63227	Sterimol/B2: 3.30522	Sterimol/B3: 5.07326
Sterimol/B4: 9.79535	Sterimol/L: 17.6573

Surface and Volume Properties
Accessible surface: 695.441	Positive charged surface: 371.93	Negative charged surface: 323.512	Volume: 380.625
Hydrophobic surface: 455.499	Hydrophilic surface: 239.942

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03263370
PUBCHEM-ZINC05419610