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MMsINC code: MMs02856192

Type: Ionized
Formula: C₁₈H₂₉N₂O₄+

SMILES:

O1CC[NH+](CC1)CC(O)COC(=O)c1ccc(NCCCC)cc1

InChI:

InChI=1/C18H28N2O4/c1-2-3-8-19-16-6-4-15(5-7-16)18(22)24-14-17(21)13-20-9-11-23-12-10-20/h4-7,17,19,21H,2-3,8-14H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3691 kcal/mol

Physical Properties
Molecular Weight: 337.44 g/mol	logS: -2.56971	SlogP: 0.3314	Reactive groups: 0

Topological Properties
Globularity: 0.0238436	Sterimol/B1: 2.85167	Sterimol/B2: 3.36027	Sterimol/B3: 3.42163
Sterimol/B4: 7.59383	Sterimol/L: 20.7731

Surface and Volume Properties
Accessible surface: 661.339	Positive charged surface: 514.828	Negative charged surface: 146.511	Volume: 346.25
Hydrophobic surface: 522.93	Hydrophilic surface: 138.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02856191
PUBCHEM-ZINC02020850