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MMsINC code: MMs02302587

Type: Neutral
Formula: C₁₇H₂₃Cl₂N₃O

SMILES:

ClCCN(CCCNc1c2cc(OC)ccc2ncc1)CCCl

InChI:

InChI=1/C17H23Cl2N3O/c1-23-14-3-4-16-15(13-14)17(5-9-21-16)20-8-2-10-22(11-6-18)12-7-19/h3-5,9,13H,2,6-8,10-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1676 kcal/mol

Physical Properties
Molecular Weight: 356.297 g/mol	logS: -3.45048	SlogP: 3.825	Reactive groups: 1

Topological Properties
Globularity: 0.0401931	Sterimol/B1: 2.98206	Sterimol/B2: 3.27737	Sterimol/B3: 4.5192
Sterimol/B4: 8.88919	Sterimol/L: 17.4457

Surface and Volume Properties
Accessible surface: 640.284	Positive charged surface: 404.359	Negative charged surface: 231.2	Volume: 338.875
Hydrophobic surface: 453.238	Hydrophilic surface: 187.046

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02302588
NCID-ZINC01666367