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MMsINC code: MMs02329865

Type: Neutral
Formula: C₁₂H₁₈Cl₂N₂O

SMILES:

ClCCN(Cc1c[nH+]c(C)c([O-])c1C)CCCl

InChI:

InChI=1/C12H18Cl2N2O/c1-9-11(7-15-10(2)12(9)17)8-16(5-3-13)6-4-14/h7,17H,3-6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5999 kcal/mol

Physical Properties
Molecular Weight: 277.195 g/mol	logS: -1.87672	SlogP: 2.80734	Reactive groups: 1

Topological Properties
Globularity: 0.100535	Sterimol/B1: 2.30001	Sterimol/B2: 3.05872	Sterimol/B3: 3.40558
Sterimol/B4: 8.2072	Sterimol/L: 14.2887

Surface and Volume Properties
Accessible surface: 483.909	Positive charged surface: 255.661	Negative charged surface: 228.248	Volume: 257.5
Hydrophobic surface: 268.774	Hydrophilic surface: 215.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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

MMs02329866
NCID-ZINC01700027