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MMsINC code: MMs02339981

Type: Neutral
Formula: C₁₆H₂₀Cl₂N₂O₂

SMILES:

ClCCN(Cc1c2c([nH]c1C(OCC)=O)cccc2)CCCl

InChI:

InChI=1/C16H20Cl2N2O2/c1-2-22-16(21)15-13(11-20(9-7-17)10-8-18)12-5-3-4-6-14(12)19-15/h3-6,19H,2,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6249 kcal/mol

Physical Properties
Molecular Weight: 343.254 g/mol	logS: -3.93865	SlogP: 3.8906	Reactive groups: 1

Topological Properties
Globularity: 0.128551	Sterimol/B1: 3.88589	Sterimol/B2: 4.32028	Sterimol/B3: 5.0067
Sterimol/B4: 8.61511	Sterimol/L: 14.0509

Surface and Volume Properties
Accessible surface: 590.801	Positive charged surface: 333.355	Negative charged surface: 254.354	Volume: 317.75
Hydrophobic surface: 371.259	Hydrophilic surface: 219.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02339982
NCID-ZINC01713510