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MMsINC code: MMs03334603

Type: Ionized
Formula: C₂₀H₃₄N₃O₄+

SMILES:

O(CC[NH+](CCc1ccccc1)CCOC(=O)NCCC)C(=O)NCCC

InChI:

InChI=1/C20H33N3O4/c1-3-11-21-19(24)26-16-14-23(13-10-18-8-6-5-7-9-18)15-17-27-20(25)22-12-4-2/h5-9H,3-4,10-17H2,1-2H3,(H,21,24)(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.58897 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -2.85015	SlogP: 1.38637	Reactive groups: 0

Topological Properties
Globularity: 0.227349	Sterimol/B1: 2.31249	Sterimol/B2: 3.77198	Sterimol/B3: 6.06346
Sterimol/B4: 8.47895	Sterimol/L: 16.5683

Surface and Volume Properties
Accessible surface: 700.402	Positive charged surface: 511.442	Negative charged surface: 188.96	Volume: 400.25
Hydrophobic surface: 560.167	Hydrophilic surface: 140.235

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Parent related molecule:

MMs03334602
PUBCHEM-ZINC05647798