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MMsINC code: MMs03408766

Type: Ionized
Formula: C₁₉H₃₁Cl₂N₂O₂+

SMILES:

ClCCN(CCCl)c1ccc(cc1)CC([NH3+])C(OCCCCCC)=O

InChI:

InChI=1/C19H30Cl2N2O2/c1-2-3-4-5-14-25-19(24)18(22)15-16-6-8-17(9-7-16)23(12-10-20)13-11-21/h6-9,18H,2-5,10-15,22H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.721 kcal/mol

Physical Properties
Molecular Weight: 390.375 g/mol	logS: -5.02766	SlogP: 3.24707	Reactive groups: 1

Topological Properties
Globularity: 0.0284479	Sterimol/B1: 2.97411	Sterimol/B2: 3.74301	Sterimol/B3: 4.5031
Sterimol/B4: 7.28297	Sterimol/L: 22.3765

Surface and Volume Properties
Accessible surface: 740.72	Positive charged surface: 484.108	Negative charged surface: 256.612	Volume: 388.5
Hydrophobic surface: 480.035	Hydrophilic surface: 260.685

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

MMs03408765
PUBCHEM-ZINC05837430